8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C29H37N5O4 — CID 69228918

IUPAC8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC1(C)CCC(n2cc(C(=O)O)c(=O)c3cnc(Nc4ccc(C5CCN(CCO)CC5)cc4)nc32)CC1
InChIInChI=1S/C29H37N5O4/c1-29(2)11-7-22(8-12-29)34-18-24(27(37)38)25(36)23-17-30-28(32-26(23)34)31-21-5-3-19(4-6-21)20-9-13-33(14-10-20)15-16-35/h3-6,17-18,20,22,35H,7-16H2,1-2H3,(H,37,38)(H,30,31,32)
InChIKeyQOFBBUZWPNAKOQ-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.55
Rot. Bonds7

About 8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 69228918) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID69228918
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC1(C)CCC(n2cc(C(=O)O)c(=O)c3cnc(Nc4ccc(C5CCN(CCO)CC5)cc4)nc32)CC1
InChIInChI=1S/C29H37N5O4/c1-29(2)11-7-22(8-12-29)34-18-24(27(37)38)25(36)23-17-30-28(32-26(23)34)31-21-5-3-19(4-6-21)20-9-13-33(14-10-20)15-16-35/h3-6,17-18,20,22,35H,7-16H2,1-2H3,(H,37,38)(H,30,31,32)
InChIKeyQOFBBUZWPNAKOQ-UHFFFAOYSA-N
XLogP4.55
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 69228918) is 8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CC1(C)CCC(n2cc(C(=O)O)c(=O)c3cnc(Nc4ccc(C5CCN(CCO)CC5)cc4)nc32)CC1.
What is the InChIKey of 8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is QOFBBUZWPNAKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-29(2)11-7-22(8-12-29)34-18-24(27(37)38)25(36)23-17-30-28(32-26(23)34)31-21-5-3-19(4-6-21)20-9-13-33(14-10-20)15-16-35/h3-6,17-18,20,22,35H,7-16H2,1-2H3,(H,37,38)(H,30,31,32).
What are the key properties of 8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 519.65 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-dimethylcyclohexyl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 69228918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).