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

C24H26N6O3S — CID 72724729

IUPACN-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2ccn(-c3ccccc3)c2n1
InChIInChI=1S/C24H26N6O3S/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/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27)
InChIKeyONCMRMRIJRYJLO-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.25
Rot. Bonds6

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

N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 72724729) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID72724729
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC NameN-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2ccn(-c3ccccc3)c2n1
InChIInChI=1S/C24H26N6O3S/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/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27)
InChIKeyONCMRMRIJRYJLO-UHFFFAOYSA-N
XLogP3.25
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine (CID 72724729) is N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2ccn(-c3ccccc3)c2n1.
What is the InChIKey of N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is ONCMRMRIJRYJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/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/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27).
What are the key properties of N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine?
N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 478.58 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 72724729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).