N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide

C27H31ClN6O2 — CID 42639261

IUPACN-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)[C@H](c2nc3c(Cl)cnn3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C27H31ClN6O2/c1-18(2)23(32(15-7-14-29)26(35)21-12-10-19(3)11-13-21)25-31-24-22(28)16-30-34(24)27(36)33(25)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,23H,7,14-15,17,29H2,1-3H3/t23-/m0/s1
InChIKeyKNUPDEYKAPDDQM-QHCPKHFHSA-N
MW507.04 g/mol
LogP4.09
Rot. Bonds9

About N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide (PubChem CID 42639261) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide
PubChem CID42639261
Molecular FormulaC27H31ClN6O2
Molecular Weight507.04 g/mol
Exact Mass506.22
IUPAC NameN-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)[C@H](c2nc3c(Cl)cnn3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C27H31ClN6O2/c1-18(2)23(32(15-7-14-29)26(35)21-12-10-19(3)11-13-21)25-31-24-22(28)16-30-34(24)27(36)33(25)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,23H,7,14-15,17,29H2,1-3H3/t23-/m0/s1
InChIKeyKNUPDEYKAPDDQM-QHCPKHFHSA-N
XLogP4.09
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.04
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide with MolForge

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Related Compounds

N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride
CID 68893066
N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 68892680
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide
CID 42640757
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide
CID 42640756
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide
CID 69426709
N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
CID 21076869
N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 22172601
N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-ethylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 11503978
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
CID 69018768
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 71508543
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 10229801

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide (CID 42639261) is N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)[C@H](c2nc3c(Cl)cnn3c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide?
The InChIKey is KNUPDEYKAPDDQM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31ClN6O2/c1-18(2)23(32(15-7-14-29)26(35)21-12-10-19(3)11-13-21)25-31-24-22(28)16-30-34(24)27(36)33(25)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,23H,7,14-15,17,29H2,1-3H3/t23-/m0/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide has a molecular weight of 507.04 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 42639261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).