5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine

C26H32ClF2N7O3S — CID 129120290

IUPAC5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ncccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC(F)F)ncc1Cl
InChIInChI=1S/C26H32ClF2N7O3S/c1-16(2)40(37,38)24-21(6-5-11-30-24)32-23-19(27)15-31-26(34-23)33-20-8-7-18(14-22(20)39-25(28)29)36-12-9-17(10-13-36)35(3)4/h5-8,11,14-17,25H,9-10,12-13H2,1-4H3,(H2,31,32,33,34)
InChIKeyRUYVSVLJASJYGE-UHFFFAOYSA-N
MW596.10 g/mol
LogP5.33
Rot. Bonds10

About 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 129120290) has the molecular formula C26H32ClF2N7O3S and a molecular weight of 596.10 g/mol. Its IUPAC name is 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)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-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
PubChem CID129120290
Molecular FormulaC26H32ClF2N7O3S
Molecular Weight596.10 g/mol
Exact Mass595.19
IUPAC Name5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ncccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC(F)F)ncc1Cl
InChIInChI=1S/C26H32ClF2N7O3S/c1-16(2)40(37,38)24-21(6-5-11-30-24)32-23-19(27)15-31-26(34-23)33-20-8-7-18(14-22(20)39-25(28)29)36-12-9-17(10-13-36)35(3)4/h5-8,11,14-17,25H,9-10,12-13H2,1-4H3,(H2,31,32,33,34)
InChIKeyRUYVSVLJASJYGE-UHFFFAOYSA-N
XLogP5.33
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.10
LogP ≤ 55.33
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-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)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-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine (CID 129120290) is 5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)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-ylsulfonyl-3-pyridinyl)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-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ncccc1Nc1nc(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-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine?
The InChIKey is RUYVSVLJASJYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF2N7O3S/c1-16(2)40(37,38)24-21(6-5-11-30-24)32-23-19(27)15-31-26(34-23)33-20-8-7-18(14-22(20)39-25(28)29)36-12-9-17(10-13-36)35(3)4/h5-8,11,14-17,25H,9-10,12-13H2,1-4H3,(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-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 596.10 g/mol, XLogP of 5.33, 10 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-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129120290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).