N-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide

C30H36ClN5O2 — CID 23725296

IUPACN-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide
SMILESCC[C@@H](C)[C@@H](c1cc2c(Cl)c(C)nn2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36ClN5O2/c1-5-21(3)28(34(17-9-16-32)29(37)24-14-12-20(2)13-15-24)26-18-25-27(31)22(4)33-36(25)30(38)35(26)19-23-10-7-6-8-11-23/h6-8,10-15,18,21,28H,5,9,16-17,19,32H2,1-4H3/t21-,28+/m1/s1
InChIKeyBXMGPKLDEFSMPS-PIKZIKFNSA-N
MW534.10 g/mol
LogP5.39
Rot. Bonds10

About N-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide (PubChem CID 23725296) has the molecular formula C30H36ClN5O2 and a molecular weight of 534.10 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide
PubChem CID23725296
Molecular FormulaC30H36ClN5O2
Molecular Weight534.10 g/mol
Exact Mass533.26
IUPAC NameN-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide
SMILESCC[C@@H](C)[C@@H](c1cc2c(Cl)c(C)nn2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36ClN5O2/c1-5-21(3)28(34(17-9-16-32)29(37)24-14-12-20(2)13-15-24)26-18-25-27(31)22(4)33-36(25)30(38)35(26)19-23-10-7-6-8-11-23/h6-8,10-15,18,21,28H,5,9,16-17,19,32H2,1-4H3/t21-,28+/m1/s1
InChIKeyBXMGPKLDEFSMPS-PIKZIKFNSA-N
XLogP5.39
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.10
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide with MolForge

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Related Compounds

N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
CID 68973663
N-(3-aminopropyl)-N-[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]-4-methylbenzamide
CID 91305425
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
tert-butyl N-[3-[[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl]-(4-fluorobenzoyl)amino]propyl]carbamate
CID 68972542
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
N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-ethylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 11503978
N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)propyl]-4-methylbenzamide
CID 11598082
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide
CID 69426709
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
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
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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide (CID 23725296) is N-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide is CC[C@@H](C)[C@@H](c1cc2c(Cl)c(C)nn2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide?
The InChIKey is BXMGPKLDEFSMPS-PIKZIKFNSA-N. The full InChI is InChI=1S/C30H36ClN5O2/c1-5-21(3)28(34(17-9-16-32)29(37)24-14-12-20(2)13-15-24)26-18-25-27(31)22(4)33-36(25)30(38)35(26)19-23-10-7-6-8-11-23/h6-8,10-15,18,21,28H,5,9,16-17,19,32H2,1-4H3/t21-,28+/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide has a molecular weight of 534.10 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1S,2R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide is sourced from PubChem (CID 23725296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).