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

C19H23N5O — CID 66959635

IUPAC7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc([C@H](C)N)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C19H23N5O/c1-11(2)22-18-17-16(21-10-24(4)19(17)25)9-15(23-18)14-7-5-13(6-8-14)12(3)20/h5-12H,20H2,1-4H3,(H,22,23)/t12-/m0/s1
InChIKeyQAHFDQLQDFJGLJ-LBPRGKRZSA-N
MW337.43 g/mol
LogP2.84
Rot. Bonds4

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

7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959635) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959635
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc([C@H](C)N)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C19H23N5O/c1-11(2)22-18-17-16(21-10-24(4)19(17)25)9-15(23-18)14-7-5-13(6-8-14)12(3)20/h5-12H,20H2,1-4H3,(H,22,23)/t12-/m0/s1
InChIKeyQAHFDQLQDFJGLJ-LBPRGKRZSA-N
XLogP2.84
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 66959635) is 7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc([C@H](C)N)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QAHFDQLQDFJGLJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H23N5O/c1-11(2)22-18-17-16(21-10-24(4)19(17)25)9-15(23-18)14-7-5-13(6-8-14)12(3)20/h5-12H,20H2,1-4H3,(H,22,23)/t12-/m0/s1.
What are the key properties of 7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 337.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).