tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane

C55H78Cl2F2N12O7 — CID 159766613

IUPACtert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane
SMILESC.C.C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
InChIInChI=1S/C26H32ClFN6O3.C16H14ClFN4O2.C10H20N2O2.3CH4/c1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(28)21(27)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;;;/h8-9,12,14,16H,10-11,13H2,1-7H3;4-7H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;3*1H4/t16-;;8-;;;/m0.0.../s1
InChIKeyNFOVNONRNCPKFA-SBDSWGODSA-N
MW1128.21 g/mol
LogP10.66
Rot. Bonds5

About tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane

tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane (PubChem CID 159766613) has the molecular formula C55H78Cl2F2N12O7 and a molecular weight of 1128.21 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane.

Molecular Properties

Compound Nametert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane
PubChem CID159766613
Molecular FormulaC55H78Cl2F2N12O7
Molecular Weight1128.21 g/mol
Exact Mass1126.55
IUPAC Nametert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane
SMILESC.C.C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
InChIInChI=1S/C26H32ClFN6O3.C16H14ClFN4O2.C10H20N2O2.3CH4/c1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(28)21(27)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;;;/h8-9,12,14,16H,10-11,13H2,1-7H3;4-7H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;3*1H4/t16-;;8-;;;/m0.0.../s1
InChIKeyNFOVNONRNCPKFA-SBDSWGODSA-N
XLogP10.66
TPSA215.66 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.21
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane with MolForge

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Launch Full Analysis

Related Compounds

[4-[[5-Chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-3-ylmethanone
CID 70793948
7-chloro-6-fluoro-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido(2,3-d)pyrimidine-2,4(1H,3H)-dione
CID 135379087
tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146254462
tert-butyl {cis-4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-3(2H)-yl]cyclohexyl}carbamate
CID 57690182
tert-butyl {cis-4-[1-{3-[(1-azabicyclo[2.2.2]oct-3-ylamino)carbonyl]phenyl}-6-fluoro-2,4-dioxo-1,4-dihydropyrido[2,3-d]pyrimidin-3(2H)-yl]cyclohexyl}carbamate
CID 57690217
[4-[[5-Chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 58127147
Tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]piperazine-1-carboxylate
CID 67128158
tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]cyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89552253
tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate
CID 91001600
7-Chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
CID 135378761
6-Chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 137542354
3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-2-[[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]benzoyl]amino]benzamide
CID 141518115

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane?
The IUPAC name of tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane (CID 159766613) is tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane.
What is the SMILES notation for tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane?
The canonical SMILES for tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane is C.C.C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.
What is the InChIKey of tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane?
The InChIKey is NFOVNONRNCPKFA-SBDSWGODSA-N. The full InChI is InChI=1S/C26H32ClFN6O3.C16H14ClFN4O2.C10H20N2O2.3CH4/c1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(28)21(27)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;;;/h8-9,12,14,16H,10-11,13H2,1-7H3;4-7H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;3*1H4/t16-;;8-;;;/m0.0.../s1.
What are the key properties of tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane?
tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane has a molecular weight of 1128.21 g/mol, XLogP of 10.66, 5 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane is sourced from PubChem (CID 159766613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).