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

C30H40F2N6O4S — CID 129120337

IUPAC5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C30H40F2N6O4S/c1-19(2)41-25-17-22(38-15-13-21(14-16-38)37(5)6)11-12-23(25)35-30-33-18-26(42-29(31)32)28(36-30)34-24-9-7-8-10-27(24)43(39,40)20(3)4/h7-12,17-21,29H,13-16H2,1-6H3,(H2,33,34,35,36)
InChIKeyFSYRPFMIECRHBK-UHFFFAOYSA-N
MW618.75 g/mol
LogP6.06
Rot. Bonds12

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

5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 129120337) has the molecular formula C30H40F2N6O4S and a molecular weight of 618.75 g/mol. Its IUPAC name is 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID129120337
Molecular FormulaC30H40F2N6O4S
Molecular Weight618.75 g/mol
Exact Mass618.28
IUPAC Name5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C30H40F2N6O4S/c1-19(2)41-25-17-22(38-15-13-21(14-16-38)37(5)6)11-12-23(25)35-30-33-18-26(42-29(31)32)28(36-30)34-24-9-7-8-10-27(24)43(39,40)20(3)4/h7-12,17-21,29H,13-16H2,1-6H3,(H2,33,34,35,36)
InChIKeyFSYRPFMIECRHBK-UHFFFAOYSA-N
XLogP6.06
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 129120337) is 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)Oc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is FSYRPFMIECRHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N6O4S/c1-19(2)41-25-17-22(38-15-13-21(14-16-38)37(5)6)11-12-23(25)35-30-33-18-26(42-29(31)32)28(36-30)34-24-9-7-8-10-27(24)43(39,40)20(3)4/h7-12,17-21,29H,13-16H2,1-6H3,(H2,33,34,35,36).
What are the key properties of 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 618.75 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129120337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).