2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine

C32H44N6O3S — CID 158532197

IUPAC2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Cc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C32H44N6O3S/c1-23(2)42(39,40)30-9-7-6-8-28(30)34-32-24(3)22-33-31(35-32)20-25-10-11-27(21-29(25)41-5)37-14-12-26(13-15-37)38-18-16-36(4)17-19-38/h6-11,21-23,26H,12-20H2,1-5H3,(H,33,34,35)
InChIKeyVHBVDGBLDMENPN-UHFFFAOYSA-N
MW592.81 g/mol
LogP4.53
Rot. Bonds9

About 2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine

2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine (PubChem CID 158532197) has the molecular formula C32H44N6O3S and a molecular weight of 592.81 g/mol. Its IUPAC name is 2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
PubChem CID158532197
Molecular FormulaC32H44N6O3S
Molecular Weight592.81 g/mol
Exact Mass592.32
IUPAC Name2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Cc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C32H44N6O3S/c1-23(2)42(39,40)30-9-7-6-8-28(30)34-32-24(3)22-33-31(35-32)20-25-10-11-27(21-29(25)41-5)37-14-12-26(13-15-37)38-18-16-36(4)17-19-38/h6-11,21-23,26H,12-20H2,1-5H3,(H,33,34,35)
InChIKeyVHBVDGBLDMENPN-UHFFFAOYSA-N
XLogP4.53
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.81
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 158562660
6-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25226300
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-methyl-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284589
2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 153424278
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methyl-4-N-[(2-propan-2-ylsulfonylphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303315
2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide
CID 58235750
5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine
CID 159896232
2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 68911641
4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine
CID 67052720
4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid
CID 159477846
2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 118297993

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?
The IUPAC name of 2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine (CID 158532197) is 2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Cc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?
The InChIKey is VHBVDGBLDMENPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O3S/c1-23(2)42(39,40)30-9-7-6-8-28(30)34-32-24(3)22-33-31(35-32)20-25-10-11-27(21-29(25)41-5)37-14-12-26(13-15-37)38-18-16-36(4)17-19-38/h6-11,21-23,26H,12-20H2,1-5H3,(H,33,34,35).
What are the key properties of 2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?
2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine has a molecular weight of 592.81 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 158532197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).