(1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H27N7O — CID 71213094

IUPAC(1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1c1nc(Cc2ccccc2)cc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C24H27N7O/c1-25-23(32)22-18-10-16(18)13-31(22)24-26-17(9-14-5-3-2-4-6-14)11-20(28-24)27-21-12-19(29-30-21)15-7-8-15/h2-6,11-12,15-16,18,22H,7-10,13H2,1H3,(H,25,32)(H2,26,27,28,29,30)/t16-,18-,22+/m1/s1
InChIKeyMZRQUXPESPBXKZ-CDMIOBSGSA-N
MW429.53 g/mol
LogP2.98
Rot. Bonds7

About (1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 71213094) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is (1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID71213094
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name(1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1c1nc(Cc2ccccc2)cc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C24H27N7O/c1-25-23(32)22-18-10-16(18)13-31(22)24-26-17(9-14-5-3-2-4-6-14)11-20(28-24)27-21-12-19(29-30-21)15-7-8-15/h2-6,11-12,15-16,18,22H,7-10,13H2,1H3,(H,25,32)(H2,26,27,28,29,30)/t16-,18-,22+/m1/s1
InChIKeyMZRQUXPESPBXKZ-CDMIOBSGSA-N
XLogP2.98
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 71213094) is (1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CNC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1c1nc(Cc2ccccc2)cc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of (1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is MZRQUXPESPBXKZ-CDMIOBSGSA-N. The full InChI is InChI=1S/C24H27N7O/c1-25-23(32)22-18-10-16(18)13-31(22)24-26-17(9-14-5-3-2-4-6-14)11-20(28-24)27-21-12-19(29-30-21)15-7-8-15/h2-6,11-12,15-16,18,22H,7-10,13H2,1H3,(H,25,32)(H2,26,27,28,29,30)/t16-,18-,22+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 429.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 71213094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).