N-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide

C42H53FN10O4 — CID 174180358

IUPACN-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide
SMILESCOc1nc(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cc(F)cc(C4(NCCN(C)C)COC4)c3)c2n1
InChIInChI=1S/C42H53FN10O4/c1-26-13-36(54)53(32-18-30(17-31(43)19-32)42(24-57-25-42)45-7-8-50(2)3)37-33(26)23-44-39(48-37)46-34-5-6-35(47-38(34)56-4)51-9-11-52(12-10-51)40(55)49-41-20-27-14-28(21-41)16-29(15-27)22-41/h5-6,13,17-19,23,27-29,45H,7-12,14-16,20-22,24-25H2,1-4H3,(H,49,55)(H,44,46,48)
InChIKeyJSBOMNKTWKJLDL-UHFFFAOYSA-N
MW780.95 g/mol
LogP4.55
Rot. Bonds11

About N-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide

N-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 174180358) has the molecular formula C42H53FN10O4 and a molecular weight of 780.95 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide
PubChem CID174180358
Molecular FormulaC42H53FN10O4
Molecular Weight780.95 g/mol
Exact Mass780.42
IUPAC NameN-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide
SMILESCOc1nc(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cc(F)cc(C4(NCCN(C)C)COC4)c3)c2n1
InChIInChI=1S/C42H53FN10O4/c1-26-13-36(54)53(32-18-30(17-31(43)19-32)42(24-57-25-42)45-7-8-50(2)3)37-33(26)23-44-39(48-37)46-34-5-6-35(47-38(34)56-4)51-9-11-52(12-10-51)40(55)49-41-20-27-14-28(21-41)16-29(15-27)22-41/h5-6,13,17-19,23,27-29,45H,7-12,14-16,20-22,24-25H2,1-4H3,(H,49,55)(H,44,46,48)
InChIKeyJSBOMNKTWKJLDL-UHFFFAOYSA-N
XLogP4.55
TPSA142.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide with MolForge

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Related Compounds

4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide
CID 174180379
N-(1-adamantyl)-4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxamide
CID 171445135
5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide
CID 169275137
N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide
CID 171445131
N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
CID 174180170
2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide
CID 169275150
N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
CID 171445190
N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
CID 174178791
N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide
CID 174178584
2-(1-adamantyl)-N-[12-[4-[4-[[8-[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide
CID 171445189
N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 174178413
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 142304271

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide (CID 174180358) is N-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide is COc1nc(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cc(F)cc(C4(NCCN(C)C)COC4)c3)c2n1.
What is the InChIKey of N-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is JSBOMNKTWKJLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53FN10O4/c1-26-13-36(54)53(32-18-30(17-31(43)19-32)42(24-57-25-42)45-7-8-50(2)3)37-33(26)23-44-39(48-37)46-34-5-6-35(47-38(34)56-4)51-9-11-52(12-10-51)40(55)49-41-20-27-14-28(21-41)16-29(15-27)22-41/h5-6,13,17-19,23,27-29,45H,7-12,14-16,20-22,24-25H2,1-4H3,(H,49,55)(H,44,46,48).
What are the key properties of N-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide?
N-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 780.95 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[5-[[8-[3-[3-[2-(dimethylamino)ethylamino]oxetan-3-yl]-5-fluorophenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 174180358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).