5-fluoro-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

C30H39FN8O3S — CID 166475710

IUPAC5-fluoro-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
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(F)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1
InChIInChI=1S/C30H39FN8O3S/c1-36-15-17-38(18-16-36)22-10-12-37(13-11-22)23-7-8-25(27(19-23)42-2)34-30-32-20-24(31)29(35-30)33-26-6-4-5-21-9-14-39(28(21)26)43(3,40)41/h4-8,19-20,22H,9-18H2,1-3H3,(H2,32,33,34,35)
InChIKeyYUHOKIFPJCQPAT-UHFFFAOYSA-N
MW610.76 g/mol
LogP3.65
Rot. Bonds8

About 5-fluoro-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

5-fluoro-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 (PubChem CID 166475710) has the molecular formula C30H39FN8O3S and a molecular weight of 610.76 g/mol. Its IUPAC name is 5-fluoro-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.

Molecular Properties

Compound Name5-fluoro-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
PubChem CID166475710
Molecular FormulaC30H39FN8O3S
Molecular Weight610.76 g/mol
Exact Mass610.28
IUPAC Name5-fluoro-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
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(F)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1
InChIInChI=1S/C30H39FN8O3S/c1-36-15-17-38(18-16-36)22-10-12-37(13-11-22)23-7-8-25(27(19-23)42-2)34-30-32-20-24(31)29(35-30)33-26-6-4-5-21-9-14-39(28(21)26)43(3,40)41/h4-8,19-20,22H,9-18H2,1-3H3,(H2,32,33,34,35)
InChIKeyYUHOKIFPJCQPAT-UHFFFAOYSA-N
XLogP3.65
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.76
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-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?
The IUPAC name of 5-fluoro-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 166475710) is 5-fluoro-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.
What is the SMILES notation for 5-fluoro-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?
The canonical SMILES for 5-fluoro-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 is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(F)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1.
What is the InChIKey of 5-fluoro-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?
The InChIKey is YUHOKIFPJCQPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN8O3S/c1-36-15-17-38(18-16-36)22-10-12-37(13-11-22)23-7-8-25(27(19-23)42-2)34-30-32-20-24(31)29(35-30)33-26-6-4-5-21-9-14-39(28(21)26)43(3,40)41/h4-8,19-20,22H,9-18H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 5-fluoro-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?
5-fluoro-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 has a molecular weight of 610.76 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-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 is sourced from PubChem (CID 166475710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).