tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C86H81Cl3F5N13O3 — CID 158457222

IUPACtert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(F)c(-c3ccccc3C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.Cc1ccccc1-c1c(F)nc(N2CCNC[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc12.Cc1ccccc1-c1c(N)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C31H33ClFN5O2.C29H25ClF2N4O.C26H23ClF2N4/c1-18-10-6-7-11-20(18)25-27-22(16-23(32)26(35-27)21-12-8-9-13-24(21)33)29(36-28(25)34)38-15-14-37(17-19(38)2)30(39)40-31(3,4)5;1-4-24(37)35-13-14-36(18(3)16-35)29-21-15-22(30)26(20-11-7-8-12-23(20)31)33-27(21)25(28(32)34-29)19-10-6-5-9-17(19)2;1-15-7-3-4-8-17(15)22-24-19(26(32-25(22)29)33-12-11-30-14-16(33)2)13-20(27)23(31-24)18-9-5-6-10-21(18)28/h6-13,16,19H,14-15,17H2,1-5H3,(H2,34,36);4-12,15,18H,1,13-14,16H2,2-3H3;3-10,13,16,30H,11-12,14H2,1-2H3/t19-;18-;16-/m000/s1
InChIKeyHESISYKPTWMTRM-HERSOMMLSA-N
MW1546.03 g/mol
LogP19.52
Rot. Bonds10

About tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158457222) has the molecular formula C86H81Cl3F5N13O3 and a molecular weight of 1546.03 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Nametert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID158457222
Molecular FormulaC86H81Cl3F5N13O3
Molecular Weight1546.03 g/mol
Exact Mass1543.56
IUPAC Nametert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(F)c(-c3ccccc3C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.Cc1ccccc1-c1c(F)nc(N2CCNC[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc12.Cc1ccccc1-c1c(N)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C31H33ClFN5O2.C29H25ClF2N4O.C26H23ClF2N4/c1-18-10-6-7-11-20(18)25-27-22(16-23(32)26(35-27)21-12-8-9-13-24(21)33)29(36-28(25)34)38-15-14-37(17-19(38)2)30(39)40-31(3,4)5;1-4-24(37)35-13-14-36(18(3)16-35)29-21-15-22(30)26(20-11-7-8-12-23(20)31)33-27(21)25(28(32)34-29)19-10-6-5-9-17(19)2;1-15-7-3-4-8-17(15)22-24-19(26(32-25(22)29)33-12-11-30-14-16(33)2)13-20(27)23(31-24)18-9-5-6-10-21(18)28/h6-13,16,19H,14-15,17H2,1-5H3,(H2,34,36);4-12,15,18H,1,13-14,16H2,2-3H3;3-10,13,16,30H,11-12,14H2,1-2H3/t19-;18-;16-/m000/s1
InChIKeyHESISYKPTWMTRM-HERSOMMLSA-N
XLogP19.52
TPSA174.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001546.03
LogP ≤ 519.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

6-chloro-1-(2-ethyl-6-methylphenyl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235804
[3-chloro-2-(2-fluorophenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridin-7-yl]methanol
CID 146235642
1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170280562
1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235968
tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146235206
tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 178152891
tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-(2-tert-butylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167658825
tert-butyl (3S)-4-[8-fluoro-7-(2-fluorophenyl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 154644383
tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 129227034
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146624853
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170281586
6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146254424

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 158457222) is tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(F)c(-c3ccccc3C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.Cc1ccccc1-c1c(F)nc(N2CCNC[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc12.Cc1ccccc1-c1c(N)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc12.
What is the InChIKey of tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is HESISYKPTWMTRM-HERSOMMLSA-N. The full InChI is InChI=1S/C31H33ClFN5O2.C29H25ClF2N4O.C26H23ClF2N4/c1-18-10-6-7-11-20(18)25-27-22(16-23(32)26(35-27)21-12-8-9-13-24(21)33)29(36-28(25)34)38-15-14-37(17-19(38)2)30(39)40-31(3,4)5;1-4-24(37)35-13-14-36(18(3)16-35)29-21-15-22(30)26(20-11-7-8-12-23(20)31)33-27(21)25(28(32)34-29)19-10-6-5-9-17(19)2;1-15-7-3-4-8-17(15)22-24-19(26(32-25(22)29)33-12-11-30-14-16(33)2)13-20(27)23(31-24)18-9-5-6-10-21(18)28/h6-13,16,19H,14-15,17H2,1-5H3,(H2,34,36);4-12,15,18H,1,13-14,16H2,2-3H3;3-10,13,16,30H,11-12,14H2,1-2H3/t19-;18-;16-/m000/s1.
What are the key properties of tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 1546.03 g/mol, XLogP of 19.52, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate;3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-5-[(2S)-2-methylpiperazin-1-yl]-1,6-naphthyridine;1-[(3S)-4-[3-chloro-7-fluoro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158457222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).