5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine

C30H38ClN5O3S — CID 25159617

IUPAC5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C3CCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIInChI=1S/C30H38ClN5O3S/c1-19(2)39-27-17-23(21-12-14-36(4)15-13-21)20(3)16-26(27)34-30-32-18-24(31)29(35-30)33-25-10-5-6-11-28(25)40(37,38)22-8-7-9-22/h5-6,10-11,16-19,21-22H,7-9,12-15H2,1-4H3,(H2,32,33,34,35)
InChIKeyNAYMGFSNUVTUBL-UHFFFAOYSA-N
MW584.19 g/mol
LogP6.85
Rot. Bonds9

About 5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine (PubChem CID 25159617) has the molecular formula C30H38ClN5O3S and a molecular weight of 584.19 g/mol. Its IUPAC name is 5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
PubChem CID25159617
Molecular FormulaC30H38ClN5O3S
Molecular Weight584.19 g/mol
Exact Mass583.24
IUPAC Name5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C3CCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIInChI=1S/C30H38ClN5O3S/c1-19(2)39-27-17-23(21-12-14-36(4)15-13-21)20(3)16-26(27)34-30-32-18-24(31)29(35-30)33-25-10-5-6-11-28(25)40(37,38)22-8-7-9-22/h5-6,10-11,16-19,21-22H,7-9,12-15H2,1-4H3,(H2,32,33,34,35)
InChIKeyNAYMGFSNUVTUBL-UHFFFAOYSA-N
XLogP6.85
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.19
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 71764055
[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 59764375
5-chloro-2-N-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764219
[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 59764379
5-chloro-2-N-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168750498
6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
CID 166735114
5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane
CID 143694718
5-iodo-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71088651
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25160544
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764604
tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate
CID 171094046
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]propanamide
CID 162654290

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine (CID 25159617) is 5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C3CCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1.
What is the InChIKey of 5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine?
The InChIKey is NAYMGFSNUVTUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O3S/c1-19(2)39-27-17-23(21-12-14-36(4)15-13-21)20(3)16-26(27)34-30-32-18-24(31)29(35-30)33-25-10-5-6-11-28(25)40(37,38)22-8-7-9-22/h5-6,10-11,16-19,21-22H,7-9,12-15H2,1-4H3,(H2,32,33,34,35).
What are the key properties of 5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine has a molecular weight of 584.19 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25159617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).