1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

C31H34FN7O3 — CID 142538985

IUPAC1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESCNC1CC=C(c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc6c(c5)OCCO6)cc4F)nc(C(C)C)n23)CC1
InChIInChI=1S/C31H34FN7O3/c1-17(2)30-38-27(28-29(33)35-16-24(39(28)30)18-4-6-19(34-3)7-5-18)22-10-8-20(14-23(22)32)36-31(40)37-21-9-11-25-26(15-21)42-13-12-41-25/h4,8-11,14-17,19,34H,5-7,12-13H2,1-3H3,(H2,33,35)(H2,36,37,40)
InChIKeyJSFVJRSZTZFNEE-UHFFFAOYSA-N
MW571.66 g/mol
LogP5.81
Rot. Bonds6

About 1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea (PubChem CID 142538985) has the molecular formula C31H34FN7O3 and a molecular weight of 571.66 g/mol. Its IUPAC name is 1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
PubChem CID142538985
Molecular FormulaC31H34FN7O3
Molecular Weight571.66 g/mol
Exact Mass571.27
IUPAC Name1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESCNC1CC=C(c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc6c(c5)OCCO6)cc4F)nc(C(C)C)n23)CC1
InChIInChI=1S/C31H34FN7O3/c1-17(2)30-38-27(28-29(33)35-16-24(39(28)30)18-4-6-19(34-3)7-5-18)22-10-8-20(14-23(22)32)36-31(40)37-21-9-11-25-26(15-21)42-13-12-41-25/h4,8-11,14-17,19,34H,5-7,12-13H2,1-3H3,(H2,33,35)(H2,36,37,40)
InChIKeyJSFVJRSZTZFNEE-UHFFFAOYSA-N
XLogP5.81
TPSA127.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The IUPAC name of 1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea (CID 142538985) is 1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea is CNC1CC=C(c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc6c(c5)OCCO6)cc4F)nc(C(C)C)n23)CC1.
What is the InChIKey of 1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The InChIKey is JSFVJRSZTZFNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O3/c1-17(2)30-38-27(28-29(33)35-16-24(39(28)30)18-4-6-19(34-3)7-5-18)22-10-8-20(14-23(22)32)36-31(40)37-21-9-11-25-26(15-21)42-13-12-41-25/h4,8-11,14-17,19,34H,5-7,12-13H2,1-3H3,(H2,33,35)(H2,36,37,40).
What are the key properties of 1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea has a molecular weight of 571.66 g/mol, XLogP of 5.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea is sourced from PubChem (CID 142538985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).