7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C24H32N6O3S — CID 72724728

IUPAC7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2ccn(C3CCCCC3)c2n1
InChIInChI=1S/C24H32N6O3S/c1-33-22-16-20(28-12-14-29(15-13-28)34(2,31)32)8-9-21(22)26-24-25-17-18-10-11-30(23(18)27-24)19-6-4-3-5-7-19/h8-11,16-17,19H,3-7,12-15H2,1-2H3,(H,25,26,27)
InChIKeyJQXGHRCVPGFJEZ-UHFFFAOYSA-N
MW484.63 g/mol
LogP3.77
Rot. Bonds6

About 7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 72724728) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is 7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID72724728
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2ccn(C3CCCCC3)c2n1
InChIInChI=1S/C24H32N6O3S/c1-33-22-16-20(28-12-14-29(15-13-28)34(2,31)32)8-9-21(22)26-24-25-17-18-10-11-30(23(18)27-24)19-6-4-3-5-7-19/h8-11,16-17,19H,3-7,12-15H2,1-2H3,(H,25,26,27)
InChIKeyJQXGHRCVPGFJEZ-UHFFFAOYSA-N
XLogP3.77
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 72724728) is 7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2ccn(C3CCCCC3)c2n1.
What is the InChIKey of 7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is JQXGHRCVPGFJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-33-22-16-20(28-12-14-29(15-13-28)34(2,31)32)8-9-21(22)26-24-25-17-18-10-11-30(23(18)27-24)19-6-4-3-5-7-19/h8-11,16-17,19H,3-7,12-15H2,1-2H3,(H,25,26,27).
What are the key properties of 7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 484.63 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 72724728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).