5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine

C23H31N5O — CID 126489560

IUPAC5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine
SMILESCCC(C)n1nc(-c2cnc(N)c(C3CC3)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12
InChIInChI=1S/C23H31N5O/c1-3-13(2)28-21(22-18-9-27(10-19(18)22)16-11-29-12-16)7-20(26-28)15-6-17(14-4-5-14)23(24)25-8-15/h6-8,13-14,16,18-19,22H,3-5,9-12H2,1-2H3,(H2,24,25)/t13?,18-,19+,22?
InChIKeyHNFHTSLVVKOTIM-VYNGVXLHSA-N
MW393.54 g/mol
LogP3.42
Rot. Bonds6

About 5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine

5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine (PubChem CID 126489560) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine.

Molecular Properties

Compound Name5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine
PubChem CID126489560
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine
SMILESCCC(C)n1nc(-c2cnc(N)c(C3CC3)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12
InChIInChI=1S/C23H31N5O/c1-3-13(2)28-21(22-18-9-27(10-19(18)22)16-11-29-12-16)7-20(26-28)15-6-17(14-4-5-14)23(24)25-8-15/h6-8,13-14,16,18-19,22H,3-5,9-12H2,1-2H3,(H2,24,25)/t13?,18-,19+,22?
InChIKeyHNFHTSLVVKOTIM-VYNGVXLHSA-N
XLogP3.42
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine?
The IUPAC name of 5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine (CID 126489560) is 5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine.
What is the SMILES notation for 5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine?
The canonical SMILES for 5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine is CCC(C)n1nc(-c2cnc(N)c(C3CC3)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12.
What is the InChIKey of 5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine?
The InChIKey is HNFHTSLVVKOTIM-VYNGVXLHSA-N. The full InChI is InChI=1S/C23H31N5O/c1-3-13(2)28-21(22-18-9-27(10-19(18)22)16-11-29-12-16)7-20(26-28)15-6-17(14-4-5-14)23(24)25-8-15/h6-8,13-14,16,18-19,22H,3-5,9-12H2,1-2H3,(H2,24,25)/t13?,18-,19+,22?.
What are the key properties of 5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine?
5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine has a molecular weight of 393.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-butan-2-yl-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-cyclopropylpyridin-2-amine is sourced from PubChem (CID 126489560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).