(E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine

C29H42ClN7O4S — CID 170133588

IUPAC(E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine
SMILESCN/C=C(/Nc1nc(Nc2cc(C)c(C3CC4COCC(C3)N4C)cc2OC2CC2)ncc1Cl)C(N)S(=O)(=O)C(C)C
InChIInChI=1S/C29H42ClN7O4S/c1-16(2)42(38,39)27(31)25(13-32-4)34-28-23(30)12-33-29(36-28)35-24-8-17(3)22(11-26(24)41-21-6-7-21)18-9-19-14-40-15-20(10-18)37(19)5/h8,11-13,16,18-21,27,32H,6-7,9-10,14-15,31H2,1-5H3,(H2,33,34,35,36)/b25-13+
InChIKeyUMUSHCZMJHPGAT-DHRITJCHSA-N
MW620.22 g/mol
LogP3.88
Rot. Bonds11

About (E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine

(E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine (PubChem CID 170133588) has the molecular formula C29H42ClN7O4S and a molecular weight of 620.22 g/mol. Its IUPAC name is (E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine.

Molecular Properties

Compound Name(E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine
PubChem CID170133588
Molecular FormulaC29H42ClN7O4S
Molecular Weight620.22 g/mol
Exact Mass619.27
IUPAC Name(E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine
SMILESCN/C=C(/Nc1nc(Nc2cc(C)c(C3CC4COCC(C3)N4C)cc2OC2CC2)ncc1Cl)C(N)S(=O)(=O)C(C)C
InChIInChI=1S/C29H42ClN7O4S/c1-16(2)42(38,39)27(31)25(13-32-4)34-28-23(30)12-33-29(36-28)35-24-8-17(3)22(11-26(24)41-21-6-7-21)18-9-19-14-40-15-20(10-18)37(19)5/h8,11-13,16,18-21,27,32H,6-7,9-10,14-15,31H2,1-5H3,(H2,33,34,35,36)/b25-13+
InChIKeyUMUSHCZMJHPGAT-DHRITJCHSA-N
XLogP3.88
TPSA143.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.22
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine 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

5-chloro-2-N-[2-cyclopropyloxy-4-[4-(dimethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549508
N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide
CID 118549544
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 126747256
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549905
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-2-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549571
4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate
CID 144966502
2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol
CID 118549546
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[methyl(propan-2-yl)amino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 144966569
5-chloro-2-N-[4-[4-(cyclopropylamino)cyclohexyl]-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 126747211
5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 118549988
5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine
CID 126747294
5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-2-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 151416870

Frequently Asked Questions

What is the IUPAC name of (E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine?
The IUPAC name of (E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine (CID 170133588) is (E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine.
What is the SMILES notation for (E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine?
The canonical SMILES for (E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine is CN/C=C(/Nc1nc(Nc2cc(C)c(C3CC4COCC(C3)N4C)cc2OC2CC2)ncc1Cl)C(N)S(=O)(=O)C(C)C.
What is the InChIKey of (E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine?
The InChIKey is UMUSHCZMJHPGAT-DHRITJCHSA-N. The full InChI is InChI=1S/C29H42ClN7O4S/c1-16(2)42(38,39)27(31)25(13-32-4)34-28-23(30)12-33-29(36-28)35-24-8-17(3)22(11-26(24)41-21-6-7-21)18-9-19-14-40-15-20(10-18)37(19)5/h8,11-13,16,18-21,27,32H,6-7,9-10,14-15,31H2,1-5H3,(H2,33,34,35,36)/b25-13+.
What are the key properties of (E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine?
(E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine has a molecular weight of 620.22 g/mol, XLogP of 3.88, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine is sourced from PubChem (CID 170133588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).