2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol

C27H29F6N7O — CID 53321779

IUPAC2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIInChI=1S/C27H29F6N7O/c28-26(29,30)18-3-5-19(6-4-18)35-23-20-7-10-39(24-21(27(31,32)33)2-1-9-34-24)11-8-22(20)36-25(37-23)40-14-12-38(13-15-40)16-17-41/h1-6,9,41H,7-8,10-17H2,(H,35,36,37)
InChIKeyDGBYTQSMHNWONG-UHFFFAOYSA-N
MW581.57 g/mol
LogP4.37
Rot. Bonds6

About 2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol (PubChem CID 53321779) has the molecular formula C27H29F6N7O and a molecular weight of 581.57 g/mol. Its IUPAC name is 2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol
PubChem CID53321779
Molecular FormulaC27H29F6N7O
Molecular Weight581.57 g/mol
Exact Mass581.23
IUPAC Name2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIInChI=1S/C27H29F6N7O/c28-26(29,30)18-3-5-19(6-4-18)35-23-20-7-10-39(24-21(27(31,32)33)2-1-9-34-24)11-8-22(20)36-25(37-23)40-14-12-38(13-15-40)16-17-41/h1-6,9,41H,7-8,10-17H2,(H,35,36,37)
InChIKeyDGBYTQSMHNWONG-UHFFFAOYSA-N
XLogP4.37
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.57
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol (CID 53321779) is 2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol is OCCN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1.
What is the InChIKey of 2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is DGBYTQSMHNWONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N7O/c28-26(29,30)18-3-5-19(6-4-18)35-23-20-7-10-39(24-21(27(31,32)33)2-1-9-34-24)11-8-22(20)36-25(37-23)40-14-12-38(13-15-40)16-17-41/h1-6,9,41H,7-8,10-17H2,(H,35,36,37).
What are the key properties of 2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 581.57 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 53321779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).