2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C32H38N10O3S — CID 167015498

IUPAC2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(-c2cnn(CCN3CCN(C)CC3)c2)ccc1Nc1nc(Nc2cccc3c2N(S(C)(=O)=O)CC3)c2cc[nH]c2n1
InChIInChI=1S/C32H38N10O3S/c1-39-13-15-40(16-14-39)17-18-41-21-24(20-34-41)23-7-8-26(28(19-23)45-2)36-32-37-30-25(9-11-33-30)31(38-32)35-27-6-4-5-22-10-12-42(29(22)27)46(3,43)44/h4-9,11,19-21H,10,12-18H2,1-3H3,(H3,33,35,36,37,38)
InChIKeyVHDXTRVHJXPUFX-UHFFFAOYSA-N
MW642.79 g/mol
LogP3.89
Rot. Bonds10

About 2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 167015498) has the molecular formula C32H38N10O3S and a molecular weight of 642.79 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID167015498
Molecular FormulaC32H38N10O3S
Molecular Weight642.79 g/mol
Exact Mass642.28
IUPAC Name2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(-c2cnn(CCN3CCN(C)CC3)c2)ccc1Nc1nc(Nc2cccc3c2N(S(C)(=O)=O)CC3)c2cc[nH]c2n1
InChIInChI=1S/C32H38N10O3S/c1-39-13-15-40(16-14-39)17-18-41-21-24(20-34-41)23-7-8-26(28(19-23)45-2)36-32-37-30-25(9-11-33-30)31(38-32)35-27-6-4-5-22-10-12-42(29(22)27)46(3,43)44/h4-9,11,19-21H,10,12-18H2,1-3H3,(H3,33,35,36,37,38)
InChIKeyVHDXTRVHJXPUFX-UHFFFAOYSA-N
XLogP3.89
TPSA136.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014315
2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014299
2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014341
5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
CID 168870485
5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014715
3-[4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
CID 167026924
3-[2,6-difluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
CID 169099832
3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]phenyl]piperidine-2,6-dione
CID 167027065
3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
CID 170674617
4-N-[2-(2,3-dihydroindol-1-yl)phenyl]-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44581731
N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 167454990
2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648808

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 167015498) is 2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(-c2cnn(CCN3CCN(C)CC3)c2)ccc1Nc1nc(Nc2cccc3c2N(S(C)(=O)=O)CC3)c2cc[nH]c2n1.
What is the InChIKey of 2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is VHDXTRVHJXPUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N10O3S/c1-39-13-15-40(16-14-39)17-18-41-21-24(20-34-41)23-7-8-26(28(19-23)45-2)36-32-37-30-25(9-11-33-30)31(38-32)35-27-6-4-5-22-10-12-42(29(22)27)46(3,43)44/h4-9,11,19-21H,10,12-18H2,1-3H3,(H3,33,35,36,37,38).
What are the key properties of 2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 642.79 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 167015498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).