2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol

C26H29F3N6O — CID 58972735

IUPAC2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(Nc2nc(N3CCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C26H29F3N6O/c1-25(2,36)17-6-8-18(9-7-17)31-22-19-10-15-34(23-20(26(27,28)29)5-3-12-30-23)16-11-21(19)32-24(33-22)35-13-4-14-35/h3,5-9,12,36H,4,10-11,13-16H2,1-2H3,(H,31,32,33)
InChIKeyKKICAXULBIYBLY-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.68
Rot. Bonds5

About 2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol

2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol (PubChem CID 58972735) has the molecular formula C26H29F3N6O and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
PubChem CID58972735
Molecular FormulaC26H29F3N6O
Molecular Weight498.55 g/mol
Exact Mass498.24
IUPAC Name2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(Nc2nc(N3CCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C26H29F3N6O/c1-25(2,36)17-6-8-18(9-7-17)31-22-19-10-15-34(23-20(26(27,28)29)5-3-12-30-23)16-11-21(19)32-24(33-22)35-13-4-14-35/h3,5-9,12,36H,4,10-11,13-16H2,1-2H3,(H,31,32,33)
InChIKeyKKICAXULBIYBLY-UHFFFAOYSA-N
XLogP4.68
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol (CID 58972735) is 2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol is CC(C)(O)c1ccc(Nc2nc(N3CCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.
What is the InChIKey of 2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol?
The InChIKey is KKICAXULBIYBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O/c1-25(2,36)17-6-8-18(9-7-17)31-22-19-10-15-34(23-20(26(27,28)29)5-3-12-30-23)16-11-21(19)32-24(33-22)35-13-4-14-35/h3,5-9,12,36H,4,10-11,13-16H2,1-2H3,(H,31,32,33).
What are the key properties of 2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol?
2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol has a molecular weight of 498.55 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(azetidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 58972735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).