5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

C25H34ClN7O3S — CID 122185902

IUPAC5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-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(C)C)cc1C1CCNC1
InChIInChI=1S/C25H34ClN7O3S/c1-14(2)36-22-10-18(17-7-8-27-11-17)16(5)9-20(22)30-25-28-12-19(26)23(31-25)29-21-13-33(6)32-24(21)37(34,35)15(3)4/h9-10,12-15,17,27H,7-8,11H2,1-6H3,(H2,28,29,30,31)
InChIKeyNVAMBYHKVPLGDI-UHFFFAOYSA-N
MW548.11 g/mol
LogP4.71
Rot. Bonds9

About 5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 122185902) has the molecular formula C25H34ClN7O3S and a molecular weight of 548.11 g/mol. Its IUPAC name is 5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID122185902
Molecular FormulaC25H34ClN7O3S
Molecular Weight548.11 g/mol
Exact Mass547.21
IUPAC Name5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-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(C)C)cc1C1CCNC1
InChIInChI=1S/C25H34ClN7O3S/c1-14(2)36-22-10-18(17-7-8-27-11-17)16(5)9-20(22)30-25-28-12-19(26)23(31-25)29-21-13-33(6)32-24(21)37(34,35)15(3)4/h9-10,12-15,17,27H,7-8,11H2,1-6H3,(H2,28,29,30,31)
InChIKeyNVAMBYHKVPLGDI-UHFFFAOYSA-N
XLogP4.71
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.11
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 122185902) is 5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-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(C)C)cc1C1CCNC1.
What is the InChIKey of 5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is NVAMBYHKVPLGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN7O3S/c1-14(2)36-22-10-18(17-7-8-27-11-17)16(5)9-20(22)30-25-28-12-19(26)23(31-25)29-21-13-33(6)32-24(21)37(34,35)15(3)4/h9-10,12-15,17,27H,7-8,11H2,1-6H3,(H2,28,29,30,31).
What are the key properties of 5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 548.11 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(5-methyl-2-propan-2-yloxy-4-pyrrolidin-3-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 122185902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).