3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C27H30N8O — CID 11663039

IUPAC3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1cccc(Nc2ncc3nnn(-c4ccc5c(c4)CCC5)c3n2)c1
InChIInChI=1S/C27H30N8O/c36-26(28-12-5-15-34-13-1-2-14-34)21-8-4-9-22(16-21)30-27-29-18-24-25(31-27)35(33-32-24)23-11-10-19-6-3-7-20(19)17-23/h4,8-11,16-18H,1-3,5-7,12-15H2,(H,28,36)(H,29,30,31)
InChIKeyZFMNQQWZJNIEQK-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.66
Rot. Bonds8

About 3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide

3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 11663039) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID11663039
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1cccc(Nc2ncc3nnn(-c4ccc5c(c4)CCC5)c3n2)c1
InChIInChI=1S/C27H30N8O/c36-26(28-12-5-15-34-13-1-2-14-34)21-8-4-9-22(16-21)30-27-29-18-24-25(31-27)35(33-32-24)23-11-10-19-6-3-7-20(19)17-23/h4,8-11,16-18H,1-3,5-7,12-15H2,(H,28,36)(H,29,30,31)
InChIKeyZFMNQQWZJNIEQK-UHFFFAOYSA-N
XLogP3.66
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 11691992
N-(3-pyrrolidin-1-ylpropyl)-3-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53069742
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50826704
N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95166108
ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate
CID 69073118
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53069744
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide
CID 46416964
5-hydroxy-2-(3-methoxyanilino)-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-4-carboxamide
CID 143493345
N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide
CID 11545488
(E)-3-[3-[[3-(3-methylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoic acid
CID 70338306
3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine
CID 11363205
3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 11543475

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 11663039) is 3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCC1)c1cccc(Nc2ncc3nnn(-c4ccc5c(c4)CCC5)c3n2)c1.
What is the InChIKey of 3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is ZFMNQQWZJNIEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c36-26(28-12-5-15-34-13-1-2-14-34)21-8-4-9-22(16-21)30-27-29-18-24-25(31-27)35(33-32-24)23-11-10-19-6-3-7-20(19)17-23/h4,8-11,16-18H,1-3,5-7,12-15H2,(H,28,36)(H,29,30,31).
What are the key properties of 3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 482.59 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 11663039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).