2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine

C32H42FN9O3S — CID 172785291

IUPAC2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(F)cc1C1(N)N=C(Nc2cccc3c2N(S(C)(=O)=O)CC3)c2cc[nH]c2N1
InChIInChI=1S/C32H42FN9O3S/c1-39-15-17-40(18-16-39)22-9-12-41(13-10-22)27-20-28(45-2)24(19-25(27)33)32(34)37-30-23(7-11-35-30)31(38-32)36-26-6-4-5-21-8-14-42(29(21)26)46(3,43)44/h4-7,11,19-20,22,35,37H,8-10,12-18,34H2,1-3H3,(H,36,38)
InChIKeyOUPSGEAYOTZXRC-UHFFFAOYSA-N
MW651.81 g/mol
LogP2.75
Rot. Bonds6

About 2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine

2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 172785291) has the molecular formula C32H42FN9O3S and a molecular weight of 651.81 g/mol. Its IUPAC name is 2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID172785291
Molecular FormulaC32H42FN9O3S
Molecular Weight651.81 g/mol
Exact Mass651.31
IUPAC Name2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(F)cc1C1(N)N=C(Nc2cccc3c2N(S(C)(=O)=O)CC3)c2cc[nH]c2N1
InChIInChI=1S/C32H42FN9O3S/c1-39-15-17-40(18-16-39)22-9-12-41(13-10-22)27-20-28(45-2)24(19-25(27)33)32(34)37-30-23(7-11-35-30)31(38-32)36-26-6-4-5-21-8-14-42(29(21)26)46(3,43)44/h4-7,11,19-20,22,35,37H,8-10,12-18,34H2,1-3H3,(H,36,38)
InChIKeyOUPSGEAYOTZXRC-UHFFFAOYSA-N
XLogP2.75
TPSA134.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.81
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 172685742
2-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3,5-difluorophenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 172706512
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
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
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
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-[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
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
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
3-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-fluorophenyl]piperidine-2,6-dione
CID 170674646
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 172785291) is 2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(F)cc1C1(N)N=C(Nc2cccc3c2N(S(C)(=O)=O)CC3)c2cc[nH]c2N1.
What is the InChIKey of 2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is OUPSGEAYOTZXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN9O3S/c1-39-15-17-40(18-16-39)22-9-12-41(13-10-22)27-20-28(45-2)24(19-25(27)33)32(34)37-30-23(7-11-35-30)31(38-32)36-26-6-4-5-21-8-14-42(29(21)26)46(3,43)44/h4-7,11,19-20,22,35,37H,8-10,12-18,34H2,1-3H3,(H,36,38).
What are the key properties of 2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 651.81 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 172785291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).