2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine

C29H40F3N7O3S — CID 162573034

IUPAC2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine
SMILESCc1cc(NC2=NC(Nc3cn(C)nc3S(=O)(=O)C(C)C)C(C(F)(F)F)C=N2)c2c(c1C1CCN(C)CC1)CCC(C)O2
InChIInChI=1S/C29H40F3N7O3S/c1-16(2)43(40,41)27-23(15-39(6)37-27)34-26-21(29(30,31)32)14-33-28(36-26)35-22-13-17(3)24(19-9-11-38(5)12-10-19)20-8-7-18(4)42-25(20)22/h13-16,18-19,21,26,34H,7-12H2,1-6H3,(H,35,36)
InChIKeyVIOUTYZDIVCURQ-UHFFFAOYSA-N
MW623.75 g/mol
LogP4.90
Rot. Bonds6

About 2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine

2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine (PubChem CID 162573034) has the molecular formula C29H40F3N7O3S and a molecular weight of 623.75 g/mol. Its IUPAC name is 2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine
PubChem CID162573034
Molecular FormulaC29H40F3N7O3S
Molecular Weight623.75 g/mol
Exact Mass623.29
IUPAC Name2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine
SMILESCc1cc(NC2=NC(Nc3cn(C)nc3S(=O)(=O)C(C)C)C(C(F)(F)F)C=N2)c2c(c1C1CCN(C)CC1)CCC(C)O2
InChIInChI=1S/C29H40F3N7O3S/c1-16(2)43(40,41)27-23(15-39(6)37-27)34-26-21(29(30,31)32)14-33-28(36-26)35-22-13-17(3)24(19-9-11-38(5)12-10-19)20-8-7-18(4)42-25(20)22/h13-16,18-19,21,26,34H,7-12H2,1-6H3,(H,35,36)
InChIKeyVIOUTYZDIVCURQ-UHFFFAOYSA-N
XLogP4.90
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.75
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine (CID 162573034) is 2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine is Cc1cc(NC2=NC(Nc3cn(C)nc3S(=O)(=O)C(C)C)C(C(F)(F)F)C=N2)c2c(c1C1CCN(C)CC1)CCC(C)O2.
What is the InChIKey of 2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine?
The InChIKey is VIOUTYZDIVCURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N7O3S/c1-16(2)43(40,41)27-23(15-39(6)37-27)34-26-21(29(30,31)32)14-33-28(36-26)35-22-13-17(3)24(19-9-11-38(5)12-10-19)20-8-7-18(4)42-25(20)22/h13-16,18-19,21,26,34H,7-12H2,1-6H3,(H,35,36).
What are the key properties of 2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine?
2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine has a molecular weight of 623.75 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)-4,5-dihydropyrimidine-2,4-diamine is sourced from PubChem (CID 162573034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).