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

C26H30F3N7O3S — CID 52944808

IUPACN,N-dimethyl-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C26H30F3N7O3S/c1-34(2)40(37,38)19-7-5-18(6-8-19)31-23-20-9-12-35(24-21(26(27,28)29)4-3-11-30-24)13-10-22(20)32-25(33-23)36-14-16-39-17-15-36/h3-8,11H,9-10,12-17H2,1-2H3,(H,31,32,33)
InChIKeyVBXZFCCNNSNIRY-UHFFFAOYSA-N
MW577.63 g/mol
LogP3.33
Rot. Bonds6

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

N,N-dimethyl-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide (PubChem CID 52944808) has the molecular formula C26H30F3N7O3S and a molecular weight of 577.63 g/mol. Its IUPAC name is N,N-dimethyl-4-[[2-morpholin-4-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-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide
PubChem CID52944808
Molecular FormulaC26H30F3N7O3S
Molecular Weight577.63 g/mol
Exact Mass577.21
IUPAC NameN,N-dimethyl-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C26H30F3N7O3S/c1-34(2)40(37,38)19-7-5-18(6-8-19)31-23-20-9-12-35(24-21(26(27,28)29)4-3-11-30-24)13-10-22(20)32-25(33-23)36-14-16-39-17-15-36/h3-8,11H,9-10,12-17H2,1-2H3,(H,31,32,33)
InChIKeyVBXZFCCNNSNIRY-UHFFFAOYSA-N
XLogP3.33
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[2-morpholin-4-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-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide (CID 52944808) is N,N-dimethyl-4-[[2-morpholin-4-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-morpholin-4-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-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.
What is the InChIKey of N,N-dimethyl-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide?
The InChIKey is VBXZFCCNNSNIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O3S/c1-34(2)40(37,38)19-7-5-18(6-8-19)31-23-20-9-12-35(24-21(26(27,28)29)4-3-11-30-24)13-10-22(20)32-25(33-23)36-14-16-39-17-15-36/h3-8,11H,9-10,12-17H2,1-2H3,(H,31,32,33).
What are the key properties of N,N-dimethyl-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide?
N,N-dimethyl-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide has a molecular weight of 577.63 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 52944808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).