5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

C27H36ClF2N7O3S — CID 118549813

IUPAC5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-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(OC(CF)CF)cc1C1CCN(C)CC1
InChIInChI=1S/C27H36ClF2N7O3S/c1-16(2)41(38,39)26-23(15-37(5)35-26)32-25-21(28)14-31-27(34-25)33-22-10-17(3)20(18-6-8-36(4)9-7-18)11-24(22)40-19(12-29)13-30/h10-11,14-16,18-19H,6-9,12-13H2,1-5H3,(H2,31,32,33,34)
InChIKeyHPIMPDFBQNEJQL-UHFFFAOYSA-N
MW612.15 g/mol
LogP5.34
Rot. Bonds11

About 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 118549813) has the molecular formula C27H36ClF2N7O3S and a molecular weight of 612.15 g/mol. Its IUPAC name is 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID118549813
Molecular FormulaC27H36ClF2N7O3S
Molecular Weight612.15 g/mol
Exact Mass611.23
IUPAC Name5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-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(OC(CF)CF)cc1C1CCN(C)CC1
InChIInChI=1S/C27H36ClF2N7O3S/c1-16(2)41(38,39)26-23(15-37(5)35-26)32-25-21(28)14-31-27(34-25)33-22-10-17(3)20(18-6-8-36(4)9-7-18)11-24(22)40-19(12-29)13-30/h10-11,14-16,18-19H,6-9,12-13H2,1-5H3,(H2,31,32,33,34)
InChIKeyHPIMPDFBQNEJQL-UHFFFAOYSA-N
XLogP5.34
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.15
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 118549813) is 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-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-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-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(OC(CF)CF)cc1C1CCN(C)CC1.
What is the InChIKey of 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is HPIMPDFBQNEJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClF2N7O3S/c1-16(2)41(38,39)26-23(15-37(5)35-26)32-25-21(28)14-31-27(34-25)33-22-10-17(3)20(18-6-8-36(4)9-7-18)11-24(22)40-19(12-29)13-30/h10-11,14-16,18-19H,6-9,12-13H2,1-5H3,(H2,31,32,33,34).
What are the key properties of 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 612.15 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118549813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).