5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine

C33H41Cl2N7O3S — CID 150338596

IUPAC5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
SMILESCCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC(C)C)ncc2Cl)c2ccccc21
InChIInChI=1S/C33H41Cl2N7O3S/c1-5-46(43,44)42-21-25(24-8-6-7-9-29(24)42)32-27(35)20-36-33(38-32)37-28-18-26(34)30(19-31(28)45-22(2)3)41-12-10-23(11-13-41)40-16-14-39(4)15-17-40/h6-9,18-23H,5,10-17H2,1-4H3,(H,36,37,38)
InChIKeyGRFBKRWOTLGHIK-UHFFFAOYSA-N
MW686.71 g/mol
LogP6.35
Rot. Bonds9

About 5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine

5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine (PubChem CID 150338596) has the molecular formula C33H41Cl2N7O3S and a molecular weight of 686.71 g/mol. Its IUPAC name is 5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
PubChem CID150338596
Molecular FormulaC33H41Cl2N7O3S
Molecular Weight686.71 g/mol
Exact Mass685.24
IUPAC Name5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
SMILESCCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC(C)C)ncc2Cl)c2ccccc21
InChIInChI=1S/C33H41Cl2N7O3S/c1-5-46(43,44)42-21-25(24-8-6-7-9-29(24)42)32-27(35)20-36-33(38-32)37-28-18-26(34)30(19-31(28)45-22(2)3)41-12-10-23(11-13-41)40-16-14-39(4)15-17-40/h6-9,18-23H,5,10-17H2,1-4H3,(H,36,37,38)
InChIKeyGRFBKRWOTLGHIK-UHFFFAOYSA-N
XLogP6.35
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.71
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine (CID 150338596) is 5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine is CCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC(C)C)ncc2Cl)c2ccccc21.
What is the InChIKey of 5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine?
The InChIKey is GRFBKRWOTLGHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N7O3S/c1-5-46(43,44)42-21-25(24-8-6-7-9-29(24)42)32-27(35)20-36-33(38-32)37-28-18-26(34)30(19-31(28)45-22(2)3)41-12-10-23(11-13-41)40-16-14-39(4)15-17-40/h6-9,18-23H,5,10-17H2,1-4H3,(H,36,37,38).
What are the key properties of 5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine?
5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine has a molecular weight of 686.71 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 150338596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).