2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol

C29H37F3N6O — CID 90126851

IUPAC2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
SMILESCN1C(N2CCCCC2)=NC(Nc2ccc(C(C)(C)O)cc2)=C2CCN(c3ncccc3C(F)(F)F)CCC21
InChIInChI=1S/C29H37F3N6O/c1-28(2,39)20-9-11-21(12-10-20)34-25-22-13-18-37(26-23(29(30,31)32)8-7-15-33-26)19-14-24(22)36(3)27(35-25)38-16-5-4-6-17-38/h7-12,15,24,34,39H,4-6,13-14,16-19H2,1-3H3
InChIKeyPMRWWHKXDHBHDF-UHFFFAOYSA-N
MW542.65 g/mol
LogP5.41
Rot. Bonds4

About 2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol

2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol (PubChem CID 90126851) has the molecular formula C29H37F3N6O and a molecular weight of 542.65 g/mol. Its IUPAC name is 2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
PubChem CID90126851
Molecular FormulaC29H37F3N6O
Molecular Weight542.65 g/mol
Exact Mass542.30
IUPAC Name2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
SMILESCN1C(N2CCCCC2)=NC(Nc2ccc(C(C)(C)O)cc2)=C2CCN(c3ncccc3C(F)(F)F)CCC21
InChIInChI=1S/C29H37F3N6O/c1-28(2,39)20-9-11-21(12-10-20)34-25-22-13-18-37(26-23(29(30,31)32)8-7-15-33-26)19-14-24(22)36(3)27(35-25)38-16-5-4-6-17-38/h7-12,15,24,34,39H,4-6,13-14,16-19H2,1-3H3
InChIKeyPMRWWHKXDHBHDF-UHFFFAOYSA-N
XLogP5.41
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[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-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol (CID 90126851) is 2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol is CN1C(N2CCCCC2)=NC(Nc2ccc(C(C)(C)O)cc2)=C2CCN(c3ncccc3C(F)(F)F)CCC21.
What is the InChIKey of 2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol?
The InChIKey is PMRWWHKXDHBHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O/c1-28(2,39)20-9-11-21(12-10-20)34-25-22-13-18-37(26-23(29(30,31)32)8-7-15-33-26)19-14-24(22)36(3)27(35-25)38-16-5-4-6-17-38/h7-12,15,24,34,39H,4-6,13-14,16-19H2,1-3H3.
What are the key properties of 2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol?
2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol has a molecular weight of 542.65 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-methyl-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8,9,9a-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 90126851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).