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

C30H36ClN7O3S — CID 150911412

IUPAC5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(S(C)(=O)=O)c3ccccc23)n1
InChIInChI=1S/C30H36ClN7O3S/c1-35-14-16-37(17-15-35)21-10-12-36(13-11-21)22-8-9-26(28(18-22)41-2)33-30-32-19-25(31)29(34-30)24-20-38(42(3,39)40)27-7-5-4-6-23(24)27/h4-9,18-21H,10-17H2,1-3H3,(H,32,33,34)
InChIKeyLCBJPUMPXNDJSE-UHFFFAOYSA-N
MW610.18 g/mol
LogP4.53
Rot. Bonds7

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

5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine (PubChem CID 150911412) has the molecular formula C30H36ClN7O3S and a molecular weight of 610.18 g/mol. Its IUPAC name is 5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine
PubChem CID150911412
Molecular FormulaC30H36ClN7O3S
Molecular Weight610.18 g/mol
Exact Mass609.23
IUPAC Name5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(S(C)(=O)=O)c3ccccc23)n1
InChIInChI=1S/C30H36ClN7O3S/c1-35-14-16-37(17-15-35)21-10-12-36(13-11-21)22-8-9-26(28(18-22)41-2)33-30-32-19-25(31)29(34-30)24-20-38(42(3,39)40)27-7-5-4-6-23(24)27/h4-9,18-21H,10-17H2,1-3H3,(H,32,33,34)
InChIKeyLCBJPUMPXNDJSE-UHFFFAOYSA-N
XLogP4.53
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.18
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine (CID 150911412) is 5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(S(C)(=O)=O)c3ccccc23)n1.
What is the InChIKey of 5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine?
The InChIKey is LCBJPUMPXNDJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O3S/c1-35-14-16-37(17-15-35)21-10-12-36(13-11-21)22-8-9-26(28(18-22)41-2)33-30-32-19-25(31)29(34-30)24-20-38(42(3,39)40)27-7-5-4-6-23(24)27/h4-9,18-21H,10-17H2,1-3H3,(H,32,33,34).
What are the key properties of 5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine?
5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine has a molecular weight of 610.18 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 150911412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).