[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone

C32H41N7O3S — CID 66940348

IUPAC[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(C(=O)N4CCN5CCC=C5C4)CC3)n2)CC1
InChIInChI=1S/C32H41N7O3S/c1-43(41,42)26-12-17-37(18-13-26)28-5-2-6-29-27(28)14-19-39(29)30-11-15-33-32(35-30)34-24-9-7-23(8-10-24)31(40)38-21-20-36-16-3-4-25(36)22-38/h2,4-6,11,14-15,19,23-24,26H,3,7-10,12-13,16-18,20-22H2,1H3,(H,33,34,35)
InChIKeyKWBPGVCBNASHOJ-UHFFFAOYSA-N
MW603.79 g/mol
LogP3.84
Rot. Bonds6

About [4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone

[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (PubChem CID 66940348) has the molecular formula C32H41N7O3S and a molecular weight of 603.79 g/mol. Its IUPAC name is [4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.

Molecular Properties

Compound Name[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
PubChem CID66940348
Molecular FormulaC32H41N7O3S
Molecular Weight603.79 g/mol
Exact Mass603.30
IUPAC Name[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(C(=O)N4CCN5CCC=C5C4)CC3)n2)CC1
InChIInChI=1S/C32H41N7O3S/c1-43(41,42)26-12-17-37(18-13-26)28-5-2-6-29-27(28)14-19-39(29)30-11-15-33-32(35-30)34-24-9-7-23(8-10-24)31(40)38-21-20-36-16-3-4-25(36)22-38/h2,4-6,11,14-15,19,23-24,26H,3,7-10,12-13,16-18,20-22H2,1H3,(H,33,34,35)
InChIKeyKWBPGVCBNASHOJ-UHFFFAOYSA-N
XLogP3.84
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.79
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The IUPAC name of [4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (CID 66940348) is [4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.
What is the SMILES notation for [4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The canonical SMILES for [4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(C(=O)N4CCN5CCC=C5C4)CC3)n2)CC1.
What is the InChIKey of [4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The InChIKey is KWBPGVCBNASHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O3S/c1-43(41,42)26-12-17-37(18-13-26)28-5-2-6-29-27(28)14-19-39(29)30-11-15-33-32(35-30)34-24-9-7-23(8-10-24)31(40)38-21-20-36-16-3-4-25(36)22-38/h2,4-6,11,14-15,19,23-24,26H,3,7-10,12-13,16-18,20-22H2,1H3,(H,33,34,35).
What are the key properties of [4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone has a molecular weight of 603.79 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is sourced from PubChem (CID 66940348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).