5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C26H33ClN6O3S — CID 59764573

IUPAC5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1nc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H33ClN6O3S/c1-16(2)36-25-22(10-9-20(31-25)18-11-13-28-14-12-18)32-26-29-15-19(27)24(33-26)30-21-7-5-6-8-23(21)37(34,35)17(3)4/h5-10,15-18,28H,11-14H2,1-4H3,(H2,29,30,32,33)
InChIKeyJLKLUOMLRLWNSU-UHFFFAOYSA-N
MW545.11 g/mol
LogP5.45
Rot. Bonds9

About 5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 59764573) has the molecular formula C26H33ClN6O3S and a molecular weight of 545.11 g/mol. Its IUPAC name is 5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID59764573
Molecular FormulaC26H33ClN6O3S
Molecular Weight545.11 g/mol
Exact Mass544.20
IUPAC Name5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1nc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H33ClN6O3S/c1-16(2)36-25-22(10-9-20(31-25)18-11-13-28-14-12-18)32-26-29-15-19(27)24(33-26)30-21-7-5-6-8-23(21)37(34,35)17(3)4/h5-10,15-18,28H,11-14H2,1-4H3,(H2,29,30,32,33)
InChIKeyJLKLUOMLRLWNSU-UHFFFAOYSA-N
XLogP5.45
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.11
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 59764573) is 5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)Oc1nc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JLKLUOMLRLWNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O3S/c1-16(2)36-25-22(10-9-20(31-25)18-11-13-28-14-12-18)32-26-29-15-19(27)24(33-26)30-21-7-5-6-8-23(21)37(34,35)17(3)4/h5-10,15-18,28H,11-14H2,1-4H3,(H2,29,30,32,33).
What are the key properties of 5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 545.11 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59764573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).