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

C26H30F3N5O — CID 52950142

IUPAC2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
SMILESCC(C)c1nc2c(c(Nc3ccc(C(C)(C)O)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C26H30F3N5O/c1-16(2)22-32-21-12-15-34(24-20(26(27,28)29)6-5-13-30-24)14-11-19(21)23(33-22)31-18-9-7-17(8-10-18)25(3,4)35/h5-10,13,16,35H,11-12,14-15H2,1-4H3,(H,31,32,33)
InChIKeyYXPGQFFHWAYXLS-UHFFFAOYSA-N
MW485.55 g/mol
LogP5.59
Rot. Bonds5

About 2-[4-[[2-propan-2-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-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol (PubChem CID 52950142) has the molecular formula C26H30F3N5O and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-[4-[[2-propan-2-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-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
PubChem CID52950142
Molecular FormulaC26H30F3N5O
Molecular Weight485.55 g/mol
Exact Mass485.24
IUPAC Name2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
SMILESCC(C)c1nc2c(c(Nc3ccc(C(C)(C)O)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C26H30F3N5O/c1-16(2)22-32-21-12-15-34(24-20(26(27,28)29)6-5-13-30-24)14-11-19(21)23(33-22)31-18-9-7-17(8-10-18)25(3,4)35/h5-10,13,16,35H,11-12,14-15H2,1-4H3,(H,31,32,33)
InChIKeyYXPGQFFHWAYXLS-UHFFFAOYSA-N
XLogP5.59
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-propan-2-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-propan-2-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-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol (CID 52950142) is 2-[4-[[2-propan-2-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-propan-2-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-propan-2-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)c1nc2c(c(Nc3ccc(C(C)(C)O)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 2-[4-[[2-propan-2-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 YXPGQFFHWAYXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O/c1-16(2)22-32-21-12-15-34(24-20(26(27,28)29)6-5-13-30-24)14-11-19(21)23(33-22)31-18-9-7-17(8-10-18)25(3,4)35/h5-10,13,16,35H,11-12,14-15H2,1-4H3,(H,31,32,33).
What are the key properties of 2-[4-[[2-propan-2-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-propan-2-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 485.55 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-propan-2-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 52950142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).