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

C26H30F2N8O2S — CID 172685742

IUPAC2-[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
SMILESCN1CCN(c2ccc(C3(N)N=C(Nc4cccc5c4N(S(C)(=O)=O)CC5)c4cc[nH]c4N3)c(F)c2F)CC1
InChIInChI=1S/C26H30F2N8O2S/c1-34-12-14-35(15-13-34)20-7-6-18(21(27)22(20)28)26(29)32-24-17(8-10-30-24)25(33-26)31-19-5-3-4-16-9-11-36(23(16)19)39(2,37)38/h3-8,10,30,32H,9,11-15,29H2,1-2H3,(H,31,33)
InChIKeyAZYAQHPTSNNXHZ-UHFFFAOYSA-N
MW556.64 g/mol
LogP2.42
Rot. Bonds4

About 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

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 (PubChem CID 172685742) has the molecular formula C26H30F2N8O2S and a molecular weight of 556.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID172685742
Molecular FormulaC26H30F2N8O2S
Molecular Weight556.64 g/mol
Exact Mass556.22
IUPAC Name2-[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
SMILESCN1CCN(c2ccc(C3(N)N=C(Nc4cccc5c4N(S(C)(=O)=O)CC5)c4cc[nH]c4N3)c(F)c2F)CC1
InChIInChI=1S/C26H30F2N8O2S/c1-34-12-14-35(15-13-34)20-7-6-18(21(27)22(20)28)26(29)32-24-17(8-10-30-24)25(33-26)31-19-5-3-4-16-9-11-36(23(16)19)39(2,37)38/h3-8,10,30,32H,9,11-15,29H2,1-2H3,(H,31,33)
InChIKeyAZYAQHPTSNNXHZ-UHFFFAOYSA-N
XLogP2.42
TPSA122.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc(C3(N)N=C(Nc4cccc5c4N(S(C)(=O)=O)CC5)c4cc[nH]c4N3)c(F)c2F)CC1.
What is the InChIKey of 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?
The InChIKey is AZYAQHPTSNNXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N8O2S/c1-34-12-14-35(15-13-34)20-7-6-18(21(27)22(20)28)26(29)32-24-17(8-10-30-24)25(33-26)31-19-5-3-4-16-9-11-36(23(16)19)39(2,37)38/h3-8,10,30,32H,9,11-15,29H2,1-2H3,(H,31,33).
What are the key properties of 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?
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 has a molecular weight of 556.64 g/mol, XLogP of 2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172685742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).