4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine

C29H34N6O2S — CID 144940922

IUPAC4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine
SMILESCc1cnc(N[C@@H]2CCCC(N3CCNCC3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C29H34N6O2S/c1-21-19-31-29(32-22-8-7-9-23(18-22)34-16-14-30-15-17-34)33-28(21)26-20-35(27-13-6-5-12-25(26)27)38(36,37)24-10-3-2-4-11-24/h2-6,10-13,19-20,22-23,30H,7-9,14-18H2,1H3,(H,31,32,33)/t22-,23?/m1/s1
InChIKeyFBVCLRATDKSBJS-WTQRLHSKSA-N
MW530.70 g/mol
LogP4.27
Rot. Bonds6

About 4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine

4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine (PubChem CID 144940922) has the molecular formula C29H34N6O2S and a molecular weight of 530.70 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine
PubChem CID144940922
Molecular FormulaC29H34N6O2S
Molecular Weight530.70 g/mol
Exact Mass530.25
IUPAC Name4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine
SMILESCc1cnc(N[C@@H]2CCCC(N3CCNCC3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C29H34N6O2S/c1-21-19-31-29(32-22-8-7-9-23(18-22)34-16-14-30-15-17-34)33-28(21)26-20-35(27-13-6-5-12-25(26)27)38(36,37)24-10-3-2-4-11-24/h2-6,10-13,19-20,22-23,30H,7-9,14-18H2,1H3,(H,31,32,33)/t22-,23?/m1/s1
InChIKeyFBVCLRATDKSBJS-WTQRLHSKSA-N
XLogP4.27
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.70
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine (CID 144940922) is 4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine is Cc1cnc(N[C@@H]2CCCC(N3CCNCC3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine?
The InChIKey is FBVCLRATDKSBJS-WTQRLHSKSA-N. The full InChI is InChI=1S/C29H34N6O2S/c1-21-19-31-29(32-22-8-7-9-23(18-22)34-16-14-30-15-17-34)33-28(21)26-20-35(27-13-6-5-12-25(26)27)38(36,37)24-10-3-2-4-11-24/h2-6,10-13,19-20,22-23,30H,7-9,14-18H2,1H3,(H,31,32,33)/t22-,23?/m1/s1.
What are the key properties of 4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine?
4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine has a molecular weight of 530.70 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)indol-3-yl]-5-methyl-N-[(1R)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine is sourced from PubChem (CID 144940922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).