7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one

C25H30N8O — CID 70315566

IUPAC7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(C)=CCn1c(N2CCC[C@H](N)C2)c(N)c2ncn(Cc3ncc4ccccc4n3)c(=O)c21
InChIInChI=1S/C25H30N8O/c1-16(2)9-11-33-23-22(21(27)24(33)31-10-5-7-18(26)13-31)29-15-32(25(23)34)14-20-28-12-17-6-3-4-8-19(17)30-20/h3-4,6,8-9,12,15,18H,5,7,10-11,13-14,26-27H2,1-2H3/t18-/m0/s1
InChIKeyNZFWNLFKCMUKQN-SFHVURJKSA-N
MW458.57 g/mol
LogP2.67
Rot. Bonds5

About 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one

7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 70315566) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID70315566
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(C)=CCn1c(N2CCC[C@H](N)C2)c(N)c2ncn(Cc3ncc4ccccc4n3)c(=O)c21
InChIInChI=1S/C25H30N8O/c1-16(2)9-11-33-23-22(21(27)24(33)31-10-5-7-18(26)13-31)29-15-32(25(23)34)14-20-28-12-17-6-3-4-8-19(17)30-20/h3-4,6,8-9,12,15,18H,5,7,10-11,13-14,26-27H2,1-2H3/t18-/m0/s1
InChIKeyNZFWNLFKCMUKQN-SFHVURJKSA-N
XLogP2.67
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491697
6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57400488
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68962139
2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054449
7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one
CID 70993836
methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 68963423
7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 70313890
6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 143623826
6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68965423
6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57499638
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one
CID 126669826
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 126962038

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one (CID 70315566) is 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one is CC(C)=CCn1c(N2CCC[C@H](N)C2)c(N)c2ncn(Cc3ncc4ccccc4n3)c(=O)c21.
What is the InChIKey of 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is NZFWNLFKCMUKQN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N8O/c1-16(2)9-11-33-23-22(21(27)24(33)31-10-5-7-18(26)13-31)29-15-32(25(23)34)14-20-28-12-17-6-3-4-8-19(17)30-20/h3-4,6,8-9,12,15,18H,5,7,10-11,13-14,26-27H2,1-2H3/t18-/m0/s1.
What are the key properties of 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?
7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 458.57 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 70315566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).