7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one

C20H23N5O — CID 155521232

IUPAC7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc3nc[nH]c(=O)c3c(NC[C@H]3CCCNC3)n2)cc1
InChIInChI=1S/C20H23N5O/c1-13-4-6-15(7-5-13)16-9-17-18(20(26)24-12-23-17)19(25-16)22-11-14-3-2-8-21-10-14/h4-7,9,12,14,21H,2-3,8,10-11H2,1H3,(H,22,25)(H,23,24,26)/t14-/m0/s1
InChIKeyLHOLZQIYHWNEJC-AWEZNQCLSA-N
MW349.44 g/mol
LogP2.71
Rot. Bonds4

About 7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one

7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 155521232) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID155521232
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc3nc[nH]c(=O)c3c(NC[C@H]3CCCNC3)n2)cc1
InChIInChI=1S/C20H23N5O/c1-13-4-6-15(7-5-13)16-9-17-18(20(26)24-12-23-17)19(25-16)22-11-14-3-2-8-21-10-14/h4-7,9,12,14,21H,2-3,8,10-11H2,1H3,(H,22,25)(H,23,24,26)/t14-/m0/s1
InChIKeyLHOLZQIYHWNEJC-AWEZNQCLSA-N
XLogP2.71
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one (CID 155521232) is 7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one is Cc1ccc(-c2cc3nc[nH]c(=O)c3c(NC[C@H]3CCCNC3)n2)cc1.
What is the InChIKey of 7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LHOLZQIYHWNEJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N5O/c1-13-4-6-15(7-5-13)16-9-17-18(20(26)24-12-23-17)19(25-16)22-11-14-3-2-8-21-10-14/h4-7,9,12,14,21H,2-3,8,10-11H2,1H3,(H,22,25)(H,23,24,26)/t14-/m0/s1.
What are the key properties of 7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one?
7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 349.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 155521232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).