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

C32H41F2N9O2S — CID 172706512

IUPAC2-[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
SMILESCCN1CCN(C2CCN(c3c(F)cc(C4(N)N=C(Nc5cccc6c5N(S(C)(=O)=O)CC6)c5cc[nH]c5N4)cc3F)CC2)CC1
InChIInChI=1S/C32H41F2N9O2S/c1-3-40-15-17-41(18-16-40)23-9-12-42(13-10-23)29-25(33)19-22(20-26(29)34)32(35)38-30-24(7-11-36-30)31(39-32)37-27-6-4-5-21-8-14-43(28(21)27)46(2,44)45/h4-7,11,19-20,23,36,38H,3,8-10,12-18,35H2,1-2H3,(H,37,39)
InChIKeyDQUGKKXEBRQVTA-UHFFFAOYSA-N
MW653.80 g/mol
LogP3.27
Rot. Bonds6

About 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

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 (PubChem CID 172706512) has the molecular formula C32H41F2N9O2S and a molecular weight of 653.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID172706512
Molecular FormulaC32H41F2N9O2S
Molecular Weight653.80 g/mol
Exact Mass653.31
IUPAC Name2-[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
SMILESCCN1CCN(C2CCN(c3c(F)cc(C4(N)N=C(Nc5cccc6c5N(S(C)(=O)=O)CC6)c5cc[nH]c5N4)cc3F)CC2)CC1
InChIInChI=1S/C32H41F2N9O2S/c1-3-40-15-17-41(18-16-40)23-9-12-42(13-10-23)29-25(33)19-22(20-26(29)34)32(35)38-30-24(7-11-36-30)31(39-32)37-27-6-4-5-21-8-14-43(28(21)27)46(2,44)45/h4-7,11,19-20,23,36,38H,3,8-10,12-18,35H2,1-2H3,(H,37,39)
InChIKeyDQUGKKXEBRQVTA-UHFFFAOYSA-N
XLogP3.27
TPSA125.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.80
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(C2CCN(c3c(F)cc(C4(N)N=C(Nc5cccc6c5N(S(C)(=O)=O)CC6)c5cc[nH]c5N4)cc3F)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is DQUGKKXEBRQVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N9O2S/c1-3-40-15-17-41(18-16-40)23-9-12-42(13-10-23)29-25(33)19-22(20-26(29)34)32(35)38-30-24(7-11-36-30)31(39-32)37-27-6-4-5-21-8-14-43(28(21)27)46(2,44)45/h4-7,11,19-20,23,36,38H,3,8-10,12-18,35H2,1-2H3,(H,37,39).
What are the key properties of 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?
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 has a molecular weight of 653.80 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172706512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).