[(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone

C28H33N7O — CID 143415253

IUPAC[(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@]12CN(c3nc(Cc4ccccc4)cc(Nc4cc(C5CC5)[nH]n4)n3)C[C@H]1[C@@H]2C(=O)N1CCCC1
InChIInChI=1S/C28H33N7O/c1-28-17-35(16-21(28)25(28)26(36)34-11-5-6-12-34)27-29-20(13-18-7-3-2-4-8-18)14-23(31-27)30-24-15-22(32-33-24)19-9-10-19/h2-4,7-8,14-15,19,21,25H,5-6,9-13,16-17H2,1H3,(H2,29,30,31,32,33)/t21-,25+,28-/m0/s1
InChIKeyYFPIJFOYDFCTIB-MCPPRULHSA-N
MW483.62 g/mol
LogP4.11
Rot. Bonds7

About [(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone

[(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 143415253) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is [(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID143415253
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name[(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@]12CN(c3nc(Cc4ccccc4)cc(Nc4cc(C5CC5)[nH]n4)n3)C[C@H]1[C@@H]2C(=O)N1CCCC1
InChIInChI=1S/C28H33N7O/c1-28-17-35(16-21(28)25(28)26(36)34-11-5-6-12-34)27-29-20(13-18-7-3-2-4-8-18)14-23(31-27)30-24-15-22(32-33-24)19-9-10-19/h2-4,7-8,14-15,19,21,25H,5-6,9-13,16-17H2,1H3,(H2,29,30,31,32,33)/t21-,25+,28-/m0/s1
InChIKeyYFPIJFOYDFCTIB-MCPPRULHSA-N
XLogP4.11
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

6-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1,4-dimethyl-3-methylidenepyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine
CID 143415232
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[(1S)-2,2-dimethylcyclopropyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 170132228
[3-(6-benzyl-2-pyridinyl)piperidin-1-yl]-cyclobutylmethanone
CID 110249571
(3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid
CID 123519571
2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-ethylpyrimidin-4-amine
CID 86047710
piperidin-4-yl-[4-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95821013
1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone
CID 134816427
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(3-formyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide
CID 163203727
N-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]pyrrolidine-1-carboxamide
CID 22177019
2-[5-(aminomethyl)-3-fluoro-3-methylpiperidin-1-yl]-N-(5-cyclopentyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 169170320
tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167154891
cyclobutyl-[3-[6-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 110249572

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone (CID 143415253) is [(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone is C[C@]12CN(c3nc(Cc4ccccc4)cc(Nc4cc(C5CC5)[nH]n4)n3)C[C@H]1[C@@H]2C(=O)N1CCCC1.
What is the InChIKey of [(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is YFPIJFOYDFCTIB-MCPPRULHSA-N. The full InChI is InChI=1S/C28H33N7O/c1-28-17-35(16-21(28)25(28)26(36)34-11-5-6-12-34)27-29-20(13-18-7-3-2-4-8-18)14-23(31-27)30-24-15-22(32-33-24)19-9-10-19/h2-4,7-8,14-15,19,21,25H,5-6,9-13,16-17H2,1H3,(H2,29,30,31,32,33)/t21-,25+,28-/m0/s1.
What are the key properties of [(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone?
[(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 483.62 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 143415253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).