7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C21H25N5O2 — CID 66959778

IUPAC7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(N3CC[C@H](O)C3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H25N5O2/c1-13(2)23-20-19-18(22-12-25(3)21(19)28)10-17(24-20)14-4-6-15(7-5-14)26-9-8-16(27)11-26/h4-7,10,12-13,16,27H,8-9,11H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyYQWDOGORCPKROI-INIZCTEOSA-N
MW379.46 g/mol
LogP2.39
Rot. Bonds4

About 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959778) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959778
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(N3CC[C@H](O)C3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H25N5O2/c1-13(2)23-20-19-18(22-12-25(3)21(19)28)10-17(24-20)14-4-6-15(7-5-14)26-9-8-16(27)11-26/h4-7,10,12-13,16,27H,8-9,11H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyYQWDOGORCPKROI-INIZCTEOSA-N
XLogP2.39
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 66959778) is 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(N3CC[C@H](O)C3)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YQWDOGORCPKROI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-13(2)23-20-19-18(22-12-25(3)21(19)28)10-17(24-20)14-4-6-15(7-5-14)26-9-8-16(27)11-26/h4-7,10,12-13,16,27H,8-9,11H2,1-3H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 379.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).