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

C64H68F4N10O7 — CID 167658825

IUPACtert-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
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(-c2ccccc2C(C)(C)C)c2nc(-c3c(O)cccc3F)c(F)cc12
InChIInChI=1S/C33H37F2N5O4.C31H31F2N5O3/c1-19-18-38(31(43)44-33(5,6)7)15-16-39(19)28-20-17-23(35)27(26-22(34)12-10-14-25(26)41)36-29(20)40(30(42)37-28)24-13-9-8-11-21(24)32(2,3)4;1-6-25(40)36-14-15-37(18(2)17-36)28-19-16-22(33)27(26-21(32)11-9-13-24(26)39)34-29(19)38(30(41)35-28)23-12-8-7-10-20(23)31(3,4)5/h8-14,17,19,41H,15-16,18H2,1-7H3;6-13,16,18,39H,1,14-15,17H2,2-5H3/t19-;18-/m00/s1
InChIKeyRQSVWXNWFCSJHB-ZXNOKPTOSA-N
MW1165.30 g/mol
LogP11.13
Rot. Bonds7

About 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

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 (PubChem CID 167658825) has the molecular formula C64H68F4N10O7 and a molecular weight of 1165.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167658825
Molecular FormulaC64H68F4N10O7
Molecular Weight1165.30 g/mol
Exact Mass1164.52
IUPAC Nametert-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
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(-c2ccccc2C(C)(C)C)c2nc(-c3c(O)cccc3F)c(F)cc12
InChIInChI=1S/C33H37F2N5O4.C31H31F2N5O3/c1-19-18-38(31(43)44-33(5,6)7)15-16-39(19)28-20-17-23(35)27(26-22(34)12-10-14-25(26)41)36-29(20)40(30(42)37-28)24-13-9-8-11-21(24)32(2,3)4;1-6-25(40)36-14-15-37(18(2)17-36)28-19-16-22(33)27(26-21(32)11-9-13-24(26)39)34-29(19)38(30(41)35-28)23-12-8-7-10-20(23)31(3,4)5/h8-14,17,19,41H,15-16,18H2,1-7H3;6-13,16,18,39H,1,14-15,17H2,2-5H3/t19-;18-/m00/s1
InChIKeyRQSVWXNWFCSJHB-ZXNOKPTOSA-N
XLogP11.13
TPSA192.35 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.30
LogP ≤ 511.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146235218
tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167137013
tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 140956838
tert-butyl (3S)-4-[1-(2,4-dimethyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167088583
tert-butyl (3S)-4-[1-(2-cyano-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 163377990
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
tert-butyl (3S)-4-[1-[4-(aminomethyl)-2,6-dimethylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 163377951
tert-butyl (3S)-4-[1-(4-bromo-2-methyl-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 156750043
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-[2-(1-hydroxyethyl)phenyl]-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146254395
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-[2-(1-hydroxyethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 170168176
1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 167088345
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155344947

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(-c2ccccc2C(C)(C)C)c2nc(-c3c(O)cccc3F)c(F)cc12.
What is the InChIKey of 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?
The InChIKey is RQSVWXNWFCSJHB-ZXNOKPTOSA-N. The full InChI is InChI=1S/C33H37F2N5O4.C31H31F2N5O3/c1-19-18-38(31(43)44-33(5,6)7)15-16-39(19)28-20-17-23(35)27(26-22(34)12-10-14-25(26)41)36-29(20)40(30(42)37-28)24-13-9-8-11-21(24)32(2,3)4;1-6-25(40)36-14-15-37(18(2)17-36)28-19-16-22(33)27(26-21(32)11-9-13-24(26)39)34-29(19)38(30(41)35-28)23-12-8-7-10-20(23)31(3,4)5/h8-14,17,19,41H,15-16,18H2,1-7H3;6-13,16,18,39H,1,14-15,17H2,2-5H3/t19-;18-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 1165.30 g/mol, XLogP of 11.13, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167658825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).