6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

C34H41N7O2 — CID 70934373

IUPAC6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCCCC1c1ccccc1-c1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(C2CCOC2)c1=O
InChIInChI=1S/C34H41N7O2/c1-40-18-5-4-8-31(40)29-7-3-2-6-28(29)30-20-23-21-36-34(39-32(23)41(33(30)42)27-15-19-43-22-27)38-25-11-9-24(10-12-25)37-26-13-16-35-17-14-26/h2-3,6-7,9-12,20-21,26-27,31,35,37H,4-5,8,13-19,22H2,1H3,(H,36,38,39)
InChIKeyVMXPMLOMZQDKFW-UHFFFAOYSA-N
MW579.75 g/mol
LogP5.48
Rot. Bonds7

About 6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934373) has the molecular formula C34H41N7O2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934373
Molecular FormulaC34H41N7O2
Molecular Weight579.75 g/mol
Exact Mass579.33
IUPAC Name6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCCCC1c1ccccc1-c1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(C2CCOC2)c1=O
InChIInChI=1S/C34H41N7O2/c1-40-18-5-4-8-31(40)29-7-3-2-6-28(29)30-20-23-21-36-34(39-32(23)41(33(30)42)27-15-19-43-22-27)38-25-11-9-24(10-12-25)37-26-13-16-35-17-14-26/h2-3,6-7,9-12,20-21,26-27,31,35,37H,4-5,8,13-19,22H2,1H3,(H,36,38,39)
InChIKeyVMXPMLOMZQDKFW-UHFFFAOYSA-N
XLogP5.48
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 70934373) is 6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCCCC1c1ccccc1-c1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(C2CCOC2)c1=O.
What is the InChIKey of 6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VMXPMLOMZQDKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O2/c1-40-18-5-4-8-31(40)29-7-3-2-6-28(29)30-20-23-21-36-34(39-32(23)41(33(30)42)27-15-19-43-22-27)38-25-11-9-24(10-12-25)37-26-13-16-35-17-14-26/h2-3,6-7,9-12,20-21,26-27,31,35,37H,4-5,8,13-19,22H2,1H3,(H,36,38,39).
What are the key properties of 6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 579.75 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).