5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C30H36ClF3N6O2S — CID 59737605

IUPAC5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2C(F)(F)F)ncc1Cl
InChIInChI=1S/C30H36ClF3N6O2S/c1-20(2)43(41,42)27-9-5-4-8-26(27)36-28-24(31)19-35-29(38-28)37-25-11-10-22(18-23(25)30(32,33)34)40-16-12-21(13-17-40)39-14-6-3-7-15-39/h4-5,8-11,18-21H,3,6-7,12-17H2,1-2H3,(H2,35,36,37,38)
InChIKeyLYUYOYRQQWBVOG-UHFFFAOYSA-N
MW637.17 g/mol
LogP7.27
Rot. Bonds8

About 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 59737605) has the molecular formula C30H36ClF3N6O2S and a molecular weight of 637.17 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID59737605
Molecular FormulaC30H36ClF3N6O2S
Molecular Weight637.17 g/mol
Exact Mass636.23
IUPAC Name5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2C(F)(F)F)ncc1Cl
InChIInChI=1S/C30H36ClF3N6O2S/c1-20(2)43(41,42)27-9-5-4-8-26(27)36-28-24(31)19-35-29(38-28)37-25-11-10-22(18-23(25)30(32,33)34)40-16-12-21(13-17-40)39-14-6-3-7-15-39/h4-5,8-11,18-21H,3,6-7,12-17H2,1-2H3,(H2,35,36,37,38)
InChIKeyLYUYOYRQQWBVOG-UHFFFAOYSA-N
XLogP7.27
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.17
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 59737605) is 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2C(F)(F)F)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is LYUYOYRQQWBVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF3N6O2S/c1-20(2)43(41,42)27-9-5-4-8-26(27)36-28-24(31)19-35-29(38-28)37-25-11-10-22(18-23(25)30(32,33)34)40-16-12-21(13-17-40)39-14-6-3-7-15-39/h4-5,8-11,18-21H,3,6-7,12-17H2,1-2H3,(H2,35,36,37,38).
What are the key properties of 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 637.17 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59737605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).