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

C32H39Cl2N7O3S — CID 150180285

IUPAC5-chloro-N-[5-chloro-2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
SMILESCCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)CC)c3ccccc23)n1
InChIInChI=1S/C32H39Cl2N7O3S/c1-4-44-30-19-29(40-12-10-22(11-13-40)39-16-14-38(3)15-17-39)25(33)18-27(30)36-32-35-20-26(34)31(37-32)24-21-41(45(42,43)5-2)28-9-7-6-8-23(24)28/h6-9,18-22H,4-5,10-17H2,1-3H3,(H,35,36,37)
InChIKeyFLGREYLWZUTSOT-UHFFFAOYSA-N
MW672.68 g/mol
LogP5.96
Rot. Bonds9

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

5-chloro-N-[5-chloro-2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine (PubChem CID 150180285) has the molecular formula C32H39Cl2N7O3S and a molecular weight of 672.68 g/mol. Its IUPAC name is 5-chloro-N-[5-chloro-2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[5-chloro-2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
PubChem CID150180285
Molecular FormulaC32H39Cl2N7O3S
Molecular Weight672.68 g/mol
Exact Mass671.22
IUPAC Name5-chloro-N-[5-chloro-2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
SMILESCCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)CC)c3ccccc23)n1
InChIInChI=1S/C32H39Cl2N7O3S/c1-4-44-30-19-29(40-12-10-22(11-13-40)39-16-14-38(3)15-17-39)25(33)18-27(30)36-32-35-20-26(34)31(37-32)24-21-41(45(42,43)5-2)28-9-7-6-8-23(24)28/h6-9,18-22H,4-5,10-17H2,1-3H3,(H,35,36,37)
InChIKeyFLGREYLWZUTSOT-UHFFFAOYSA-N
XLogP5.96
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.68
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-chloro-2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[5-chloro-2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine (CID 150180285) is 5-chloro-N-[5-chloro-2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[5-chloro-2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[5-chloro-2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine is CCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)CC)c3ccccc23)n1.
What is the InChIKey of 5-chloro-N-[5-chloro-2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine?
The InChIKey is FLGREYLWZUTSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N7O3S/c1-4-44-30-19-29(40-12-10-22(11-13-40)39-16-14-38(3)15-17-39)25(33)18-27(30)36-32-35-20-26(34)31(37-32)24-21-41(45(42,43)5-2)28-9-7-6-8-23(24)28/h6-9,18-22H,4-5,10-17H2,1-3H3,(H,35,36,37).
What are the key properties of 5-chloro-N-[5-chloro-2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine?
5-chloro-N-[5-chloro-2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine has a molecular weight of 672.68 g/mol, XLogP of 5.96, 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-2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 150180285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).