5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

C31H45ClN8O3S — CID 118549503

IUPAC5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NCCN(C)C)CC1
InChIInChI=1S/C31H45ClN8O3S/c1-19(2)44(41,42)30-27(18-40(6)38-30)35-29-25(32)17-34-31(37-29)36-26-15-20(3)24(16-28(26)43-23-11-12-23)21-7-9-22(10-8-21)33-13-14-39(4)5/h15-19,21-23,33H,7-14H2,1-6H3,(H2,34,35,36,37)
InChIKeyHXNDNZGOTQDVCU-UHFFFAOYSA-N
MW645.27 g/mol
LogP5.56
Rot. Bonds13

About 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 118549503) has the molecular formula C31H45ClN8O3S and a molecular weight of 645.27 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID118549503
Molecular FormulaC31H45ClN8O3S
Molecular Weight645.27 g/mol
Exact Mass644.30
IUPAC Name5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NCCN(C)C)CC1
InChIInChI=1S/C31H45ClN8O3S/c1-19(2)44(41,42)30-27(18-40(6)38-30)35-29-25(32)17-34-31(37-29)36-26-15-20(3)24(16-28(26)43-23-11-12-23)21-7-9-22(10-8-21)33-13-14-39(4)5/h15-19,21-23,33H,7-14H2,1-6H3,(H2,34,35,36,37)
InChIKeyHXNDNZGOTQDVCU-UHFFFAOYSA-N
XLogP5.56
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.27
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 118549503) is 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NCCN(C)C)CC1.
What is the InChIKey of 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is HXNDNZGOTQDVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45ClN8O3S/c1-19(2)44(41,42)30-27(18-40(6)38-30)35-29-25(32)17-34-31(37-29)36-26-15-20(3)24(16-28(26)43-23-11-12-23)21-7-9-22(10-8-21)33-13-14-39(4)5/h15-19,21-23,33H,7-14H2,1-6H3,(H2,34,35,36,37).
What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 645.27 g/mol, XLogP of 5.56, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118549503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).