N,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide

C25H29F3N6O2S — CID 52941151

IUPACN,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide
SMILESCC(C)c1nc2c(c(Nc3ccc(S(=O)(=O)N(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C25H29F3N6O2S/c1-16(2)22-31-21-12-15-34(24-20(25(26,27)28)6-5-13-29-24)14-11-19(21)23(32-22)30-17-7-9-18(10-8-17)37(35,36)33(3)4/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,30,31,32)
InChIKeyFJJUUDSNFIKAPH-UHFFFAOYSA-N
MW534.61 g/mol
LogP4.61
Rot. Bonds6

About N,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide

N,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide (PubChem CID 52941151) has the molecular formula C25H29F3N6O2S and a molecular weight of 534.61 g/mol. Its IUPAC name is N,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide
PubChem CID52941151
Molecular FormulaC25H29F3N6O2S
Molecular Weight534.61 g/mol
Exact Mass534.20
IUPAC NameN,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide
SMILESCC(C)c1nc2c(c(Nc3ccc(S(=O)(=O)N(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C25H29F3N6O2S/c1-16(2)22-31-21-12-15-34(24-20(25(26,27)28)6-5-13-29-24)14-11-19(21)23(32-22)30-17-7-9-18(10-8-17)37(35,36)33(3)4/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,30,31,32)
InChIKeyFJJUUDSNFIKAPH-UHFFFAOYSA-N
XLogP4.61
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide (CID 52941151) is N,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide is CC(C)c1nc2c(c(Nc3ccc(S(=O)(=O)N(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of N,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide?
The InChIKey is FJJUUDSNFIKAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2S/c1-16(2)22-31-21-12-15-34(24-20(25(26,27)28)6-5-13-29-24)14-11-19(21)23(32-22)30-17-7-9-18(10-8-17)37(35,36)33(3)4/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,30,31,32).
What are the key properties of N,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide?
N,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide has a molecular weight of 534.61 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 52941151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).