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

C27H33ClF2N6O3S — CID 129120325

IUPAC5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC(F)F)ncc1Cl
InChIInChI=1S/C27H33ClF2N6O3S/c1-17(2)40(37,38)24-8-6-5-7-22(24)32-25-20(28)16-31-27(34-25)33-21-10-9-19(15-23(21)39-26(29)30)36-13-11-18(12-14-36)35(3)4/h5-10,15-18,26H,11-14H2,1-4H3,(H2,31,32,33,34)
InChIKeyATQQNDALBKBALL-UHFFFAOYSA-N
MW595.12 g/mol
LogP5.93
Rot. Bonds10

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

5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 129120325) has the molecular formula C27H33ClF2N6O3S and a molecular weight of 595.12 g/mol. Its IUPAC name is 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID129120325
Molecular FormulaC27H33ClF2N6O3S
Molecular Weight595.12 g/mol
Exact Mass594.20
IUPAC Name5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC(F)F)ncc1Cl
InChIInChI=1S/C27H33ClF2N6O3S/c1-17(2)40(37,38)24-8-6-5-7-22(24)32-25-20(28)16-31-27(34-25)33-21-10-9-19(15-23(21)39-26(29)30)36-13-11-18(12-14-36)35(3)4/h5-10,15-18,26H,11-14H2,1-4H3,(H2,31,32,33,34)
InChIKeyATQQNDALBKBALL-UHFFFAOYSA-N
XLogP5.93
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.12
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 129120325) is 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC(F)F)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ATQQNDALBKBALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF2N6O3S/c1-17(2)40(37,38)24-8-6-5-7-22(24)32-25-20(28)16-31-27(34-25)33-21-10-9-19(15-23(21)39-26(29)30)36-13-11-18(12-14-36)35(3)4/h5-10,15-18,26H,11-14H2,1-4H3,(H2,31,32,33,34).
What are the key properties of 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 595.12 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129120325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).