1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine

C27H34N10O — CID 144993123

IUPAC1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine
SMILESCNCc1ccccn1.N/C(=C\c1c(N)[nH]c(C2CC2)c1-c1cncnc1)CCCCn1cc(C=O)nn1
InChIInChI=1S/C20H24N8O.C7H10N2/c21-15(3-1-2-6-28-10-16(11-29)26-27-28)7-17-18(14-8-23-12-24-9-14)19(13-4-5-13)25-20(17)22;1-8-6-7-4-2-3-5-9-7/h7-13,25H,1-6,21-22H2;2-5,8H,6H2,1H3/b15-7-;
InChIKeyBUKPSFJJGJDCFQ-DFPPEFKWSA-N
MW514.64 g/mol
LogP3.31
Rot. Bonds11

About 1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine

1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine (PubChem CID 144993123) has the molecular formula C27H34N10O and a molecular weight of 514.64 g/mol. Its IUPAC name is 1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine.

Molecular Properties

Compound Name1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine
PubChem CID144993123
Molecular FormulaC27H34N10O
Molecular Weight514.64 g/mol
Exact Mass514.29
IUPAC Name1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine
SMILESCNCc1ccccn1.N/C(=C\c1c(N)[nH]c(C2CC2)c1-c1cncnc1)CCCCn1cc(C=O)nn1
InChIInChI=1S/C20H24N8O.C7H10N2/c21-15(3-1-2-6-28-10-16(11-29)26-27-28)7-17-18(14-8-23-12-24-9-14)19(13-4-5-13)25-20(17)22;1-8-6-7-4-2-3-5-9-7/h7-13,25H,1-6,21-22H2;2-5,8H,6H2,1H3/b15-7-;
InChIKeyBUKPSFJJGJDCFQ-DFPPEFKWSA-N
XLogP3.31
TPSA166.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine?
The IUPAC name of 1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine (CID 144993123) is 1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine.
What is the SMILES notation for 1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine?
The canonical SMILES for 1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine is CNCc1ccccn1.N/C(=C\c1c(N)[nH]c(C2CC2)c1-c1cncnc1)CCCCn1cc(C=O)nn1.
What is the InChIKey of 1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine?
The InChIKey is BUKPSFJJGJDCFQ-DFPPEFKWSA-N. The full InChI is InChI=1S/C20H24N8O.C7H10N2/c21-15(3-1-2-6-28-10-16(11-29)26-27-28)7-17-18(14-8-23-12-24-9-14)19(13-4-5-13)25-20(17)22;1-8-6-7-4-2-3-5-9-7/h7-13,25H,1-6,21-22H2;2-5,8H,6H2,1H3/b15-7-;.
What are the key properties of 1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine?
1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine has a molecular weight of 514.64 g/mol, XLogP of 3.31, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-4-pyrimidin-5-yl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carbaldehyde;N-methyl-1-pyridin-2-ylmethanamine is sourced from PubChem (CID 144993123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).