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

C23H25N7O — CID 71213093

IUPAC(1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESNC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1c1nc(Cc2ccccc2)cc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C23H25N7O/c24-22(31)21-17-9-15(17)12-30(21)23-25-16(8-13-4-2-1-3-5-13)10-19(27-23)26-20-11-18(28-29-20)14-6-7-14/h1-5,10-11,14-15,17,21H,6-9,12H2,(H2,24,31)(H2,25,26,27,28,29)/t15-,17-,21+/m1/s1
InChIKeyHAPWGZFUQBBJNX-CEQIKUNHSA-N
MW415.50 g/mol
LogP2.72
Rot. Bonds7

About (1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-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]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 71213093) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is (1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-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]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID71213093
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name(1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESNC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1c1nc(Cc2ccccc2)cc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C23H25N7O/c24-22(31)21-17-9-15(17)12-30(21)23-25-16(8-13-4-2-1-3-5-13)10-19(27-23)26-20-11-18(28-29-20)14-6-7-14/h1-5,10-11,14-15,17,21H,6-9,12H2,(H2,24,31)(H2,25,26,27,28,29)/t15-,17-,21+/m1/s1
InChIKeyHAPWGZFUQBBJNX-CEQIKUNHSA-N
XLogP2.72
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.72
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]-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]-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]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 71213093) is (1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-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]-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]-3-azabicyclo[3.1.0]hexane-2-carboxamide is NC(=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]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is HAPWGZFUQBBJNX-CEQIKUNHSA-N. The full InChI is InChI=1S/C23H25N7O/c24-22(31)21-17-9-15(17)12-30(21)23-25-16(8-13-4-2-1-3-5-13)10-19(27-23)26-20-11-18(28-29-20)14-6-7-14/h1-5,10-11,14-15,17,21H,6-9,12H2,(H2,24,31)(H2,25,26,27,28,29)/t15-,17-,21+/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]-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]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 2.72, 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]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 71213093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).