2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C32H38FN9O3S — CID 175424579

IUPAC2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(Nc3cccc4ccn(S(C)(=O)=O)c34)c3cc[nH]c3n2)c(F)cc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C32H38FN9O3S/c1-39-15-17-40(18-16-39)22-9-12-41(13-10-22)27-19-24(33)26(20-28(27)45-2)36-32-37-30-23(7-11-34-30)31(38-32)35-25-6-4-5-21-8-14-42(29(21)25)46(3,43)44/h4-8,11,14,19-20,22H,9-10,12-13,15-18H2,1-3H3,(H3,34,35,36,37,38)
InChIKeyIRCWQLULHVTEHG-UHFFFAOYSA-N
MW647.78 g/mol
LogP4.57
Rot. Bonds8

About 2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 175424579) has the molecular formula C32H38FN9O3S and a molecular weight of 647.78 g/mol. Its IUPAC name is 2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID175424579
Molecular FormulaC32H38FN9O3S
Molecular Weight647.78 g/mol
Exact Mass647.28
IUPAC Name2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(Nc3cccc4ccn(S(C)(=O)=O)c34)c3cc[nH]c3n2)c(F)cc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C32H38FN9O3S/c1-39-15-17-40(18-16-39)22-9-12-41(13-10-22)27-19-24(33)26(20-28(27)45-2)36-32-37-30-23(7-11-34-30)31(38-32)35-25-6-4-5-21-8-14-42(29(21)25)46(3,43)44/h4-8,11,14,19-20,22H,9-10,12-13,15-18H2,1-3H3,(H3,34,35,36,37,38)
InChIKeyIRCWQLULHVTEHG-UHFFFAOYSA-N
XLogP4.57
TPSA123.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 175424579) is 2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(Nc2nc(Nc3cccc4ccn(S(C)(=O)=O)c34)c3cc[nH]c3n2)c(F)cc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is IRCWQLULHVTEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN9O3S/c1-39-15-17-40(18-16-39)22-9-12-41(13-10-22)27-19-24(33)26(20-28(27)45-2)36-32-37-30-23(7-11-34-30)31(38-32)35-25-6-4-5-21-8-14-42(29(21)25)46(3,43)44/h4-8,11,14,19-20,22H,9-10,12-13,15-18H2,1-3H3,(H3,34,35,36,37,38).
What are the key properties of 2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 647.78 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 175424579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).