N-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide

C31H35FN6O3S — CID 164999040

IUPACN-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(-c2nc(C(C)C)n3c(C4=CC[C@H](NC5COC5)CC4)cnc(N)c23)cc1F
InChIInChI=1S/C31H35FN6O3S/c1-18(2)31-36-28(21-10-13-25(24(32)14-21)37-42(39,40)27-7-5-4-6-19(27)3)29-30(33)34-15-26(38(29)31)20-8-11-22(12-9-20)35-23-16-41-17-23/h4-8,10,13-15,18,22-23,35,37H,9,11-12,16-17H2,1-3H3,(H2,33,34)/t22-/m0/s1
InChIKeyHYVWNLKBYPWZLH-QFIPXVFZSA-N
MW590.73 g/mol
LogP5.27
Rot. Bonds8

About N-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide

N-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide (PubChem CID 164999040) has the molecular formula C31H35FN6O3S and a molecular weight of 590.73 g/mol. Its IUPAC name is N-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide
PubChem CID164999040
Molecular FormulaC31H35FN6O3S
Molecular Weight590.73 g/mol
Exact Mass590.25
IUPAC NameN-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(-c2nc(C(C)C)n3c(C4=CC[C@H](NC5COC5)CC4)cnc(N)c23)cc1F
InChIInChI=1S/C31H35FN6O3S/c1-18(2)31-36-28(21-10-13-25(24(32)14-21)37-42(39,40)27-7-5-4-6-19(27)3)29-30(33)34-15-26(38(29)31)20-8-11-22(12-9-20)35-23-16-41-17-23/h4-8,10,13-15,18,22-23,35,37H,9,11-12,16-17H2,1-3H3,(H2,33,34)/t22-/m0/s1
InChIKeyHYVWNLKBYPWZLH-QFIPXVFZSA-N
XLogP5.27
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide (CID 164999040) is N-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)Nc1ccc(-c2nc(C(C)C)n3c(C4=CC[C@H](NC5COC5)CC4)cnc(N)c23)cc1F.
What is the InChIKey of N-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide?
The InChIKey is HYVWNLKBYPWZLH-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H35FN6O3S/c1-18(2)31-36-28(21-10-13-25(24(32)14-21)37-42(39,40)27-7-5-4-6-19(27)3)29-30(33)34-15-26(38(29)31)20-8-11-22(12-9-20)35-23-16-41-17-23/h4-8,10,13-15,18,22-23,35,37H,9,11-12,16-17H2,1-3H3,(H2,33,34)/t22-/m0/s1.
What are the key properties of N-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide?
N-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide has a molecular weight of 590.73 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-amino-5-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-2-fluorophenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 164999040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).