[7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid

C27H35N7O6 — CID 89147704

IUPAC[7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid
SMILESCCC1CCN(c2ccc(Nc3ncc4c(=O)c(C(=O)NC(=O)O)c(N)n(CC(C)(C)O)c4n3)c(OC)c2)CC1
InChIInChI=1S/C27H35N7O6/c1-5-15-8-10-33(11-9-15)16-6-7-18(19(12-16)40-4)30-25-29-13-17-21(35)20(24(36)32-26(37)38)22(28)34(23(17)31-25)14-27(2,3)39/h6-7,12-13,15,39H,5,8-11,14,28H2,1-4H3,(H,32,36)(H,37,38)(H,29,30,31)
InChIKeyCDSMWDGUIBRGGE-UHFFFAOYSA-N
MW553.62 g/mol
LogP2.93
Rot. Bonds8

About [7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid

[7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid (PubChem CID 89147704) has the molecular formula C27H35N7O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is [7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid.

Molecular Properties

Compound Name[7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid
PubChem CID89147704
Molecular FormulaC27H35N7O6
Molecular Weight553.62 g/mol
Exact Mass553.26
IUPAC Name[7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid
SMILESCCC1CCN(c2ccc(Nc3ncc4c(=O)c(C(=O)NC(=O)O)c(N)n(CC(C)(C)O)c4n3)c(OC)c2)CC1
InChIInChI=1S/C27H35N7O6/c1-5-15-8-10-33(11-9-15)16-6-7-18(19(12-16)40-4)30-25-29-13-17-21(35)20(24(36)32-26(37)38)22(28)34(23(17)31-25)14-27(2,3)39/h6-7,12-13,15,39H,5,8-11,14,28H2,1-4H3,(H,32,36)(H,37,38)(H,29,30,31)
InChIKeyCDSMWDGUIBRGGE-UHFFFAOYSA-N
XLogP2.93
TPSA184.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid with MolForge

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Related Compounds

7-amino-2-[4-(1-cyclopropylpiperidin-4-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride
CID 70926394
7-amino-2-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-2-methoxyanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53303769
7-amino-2-[4-(4-cyclopropylpiperazin-1-yl)-2-ethylanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53303166
7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53303162
7-amino-8-ethyl-2-(2-methoxy-4-piperidin-4-ylanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride
CID 70926185
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate
CID 86673136
7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 160742014
4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid
CID 159477846
N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 56599292
N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
CID 171445099
N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine
CID 118297599

Frequently Asked Questions

What is the IUPAC name of [7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid?
The IUPAC name of [7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid (CID 89147704) is [7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid.
What is the SMILES notation for [7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid?
The canonical SMILES for [7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid is CCC1CCN(c2ccc(Nc3ncc4c(=O)c(C(=O)NC(=O)O)c(N)n(CC(C)(C)O)c4n3)c(OC)c2)CC1.
What is the InChIKey of [7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid?
The InChIKey is CDSMWDGUIBRGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O6/c1-5-15-8-10-33(11-9-15)16-6-7-18(19(12-16)40-4)30-25-29-13-17-21(35)20(24(36)32-26(37)38)22(28)34(23(17)31-25)14-27(2,3)39/h6-7,12-13,15,39H,5,8-11,14,28H2,1-4H3,(H,32,36)(H,37,38)(H,29,30,31).
What are the key properties of [7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid?
[7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid has a molecular weight of 553.62 g/mol, XLogP of 2.93, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-2-[4-(4-ethylpiperidin-1-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carbonyl]carbamic acid is sourced from PubChem (CID 89147704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).