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

C31H39F3N8O3S — CID 166475731

IUPAC2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1
InChIInChI=1S/C31H39F3N8O3S/c1-39-15-17-41(18-16-39)22-10-12-40(13-11-22)23-7-8-25(27(19-23)45-2)37-30-35-20-24(31(32,33)34)29(38-30)36-26-6-4-5-21-9-14-42(28(21)26)46(3,43)44/h4-8,19-20,22H,9-18H2,1-3H3,(H2,35,36,37,38)
InChIKeyRBVKGGSNQOZWMQ-UHFFFAOYSA-N
MW660.77 g/mol
LogP4.53
Rot. Bonds8

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

2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 166475731) has the molecular formula C31H39F3N8O3S and a molecular weight of 660.77 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID166475731
Molecular FormulaC31H39F3N8O3S
Molecular Weight660.77 g/mol
Exact Mass660.28
IUPAC Name2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1
InChIInChI=1S/C31H39F3N8O3S/c1-39-15-17-41(18-16-39)22-10-12-40(13-11-22)23-7-8-25(27(19-23)45-2)37-30-35-20-24(31(32,33)34)29(38-30)36-26-6-4-5-21-9-14-42(28(21)26)46(3,43)44/h4-8,19-20,22H,9-18H2,1-3H3,(H2,35,36,37,38)
InChIKeyRBVKGGSNQOZWMQ-UHFFFAOYSA-N
XLogP4.53
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.77
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 166475731) is 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1.
What is the InChIKey of 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is RBVKGGSNQOZWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N8O3S/c1-39-15-17-41(18-16-39)22-10-12-40(13-11-22)23-7-8-25(27(19-23)45-2)37-30-35-20-24(31(32,33)34)29(38-30)36-26-6-4-5-21-9-14-42(28(21)26)46(3,43)44/h4-8,19-20,22H,9-18H2,1-3H3,(H2,35,36,37,38).
What are the key properties of 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 660.77 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166475731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).