6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one

C28H30ClN7O2 — CID 71559274

IUPAC6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cncc(-c2ccc(-c3cc4cnc(N[C@@H]5CCOC5)nc4n(C4CCN(C)CC4)c3=O)c(Cl)c2)n1
InChIInChI=1S/C28H30ClN7O2/c1-17-13-30-15-25(32-17)18-3-4-22(24(29)12-18)23-11-19-14-31-28(33-20-7-10-38-16-20)34-26(19)36(27(23)37)21-5-8-35(2)9-6-21/h3-4,11-15,20-21H,5-10,16H2,1-2H3,(H,31,33,34)/t20-/m1/s1
InChIKeyWTECKNITLCQBIS-HXUWFJFHSA-N
MW532.05 g/mol
LogP4.34
Rot. Bonds5

About 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71559274) has the molecular formula C28H30ClN7O2 and a molecular weight of 532.05 g/mol. Its IUPAC name is 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID71559274
Molecular FormulaC28H30ClN7O2
Molecular Weight532.05 g/mol
Exact Mass531.21
IUPAC Name6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cncc(-c2ccc(-c3cc4cnc(N[C@@H]5CCOC5)nc4n(C4CCN(C)CC4)c3=O)c(Cl)c2)n1
InChIInChI=1S/C28H30ClN7O2/c1-17-13-30-15-25(32-17)18-3-4-22(24(29)12-18)23-11-19-14-31-28(33-20-7-10-38-16-20)34-26(19)36(27(23)37)21-5-8-35(2)9-6-21/h3-4,11-15,20-21H,5-10,16H2,1-2H3,(H,31,33,34)/t20-/m1/s1
InChIKeyWTECKNITLCQBIS-HXUWFJFHSA-N
XLogP4.34
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.05
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 71559274) is 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one is Cc1cncc(-c2ccc(-c3cc4cnc(N[C@@H]5CCOC5)nc4n(C4CCN(C)CC4)c3=O)c(Cl)c2)n1.
What is the InChIKey of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WTECKNITLCQBIS-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30ClN7O2/c1-17-13-30-15-25(32-17)18-3-4-22(24(29)12-18)23-11-19-14-31-28(33-20-7-10-38-16-20)34-26(19)36(27(23)37)21-5-8-35(2)9-6-21/h3-4,11-15,20-21H,5-10,16H2,1-2H3,(H,31,33,34)/t20-/m1/s1.
What are the key properties of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 532.05 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71559274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).