2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide

C28H35N7O3S — CID 162732649

IUPAC2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
SMILESCc1cnc(Nc2ccc(-c3cnn(C)c3)c(OC(C)C)c2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C28H35N7O3S/c1-18(2)38-25-14-22(11-12-24(25)20-16-30-35(7)17-20)32-27-29-15-19(3)26(33-27)31-21-9-8-10-23(13-21)34-39(36,37)28(4,5)6/h8-18,34H,1-7H3,(H2,29,31,32,33)
InChIKeyGLXDPRIJDMPHME-UHFFFAOYSA-N
MW549.70 g/mol
LogP6.00
Rot. Bonds9

About 2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide

2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide (PubChem CID 162732649) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is 2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
PubChem CID162732649
Molecular FormulaC28H35N7O3S
Molecular Weight549.70 g/mol
Exact Mass549.25
IUPAC Name2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
SMILESCc1cnc(Nc2ccc(-c3cnn(C)c3)c(OC(C)C)c2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C28H35N7O3S/c1-18(2)38-25-14-22(11-12-24(25)20-16-30-35(7)17-20)32-27-29-15-19(3)26(33-27)31-21-9-8-10-23(13-21)34-39(36,37)28(4,5)6/h8-18,34H,1-7H3,(H2,29,31,32,33)
InChIKeyGLXDPRIJDMPHME-UHFFFAOYSA-N
XLogP6.00
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
CID 162732620
N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide
CID 162732624
N-[3-[[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 170657879
4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 129046572
N-[3-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 152669932
ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 129046598
2-fluoro-N-[3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146424360
N-[2-chloro-5-[[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 130311600
N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 66659717
N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide
CID 152564040
N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 150606854
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide (CID 162732649) is 2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide is Cc1cnc(Nc2ccc(-c3cnn(C)c3)c(OC(C)C)c2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?
The InChIKey is GLXDPRIJDMPHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3S/c1-18(2)38-25-14-22(11-12-24(25)20-16-30-35(7)17-20)32-27-29-15-19(3)26(33-27)31-21-9-8-10-23(13-21)34-39(36,37)28(4,5)6/h8-18,34H,1-7H3,(H2,29,31,32,33).
What are the key properties of 2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?
2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide has a molecular weight of 549.70 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 162732649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).