1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol

C24H29F3N6O — CID 86304455

IUPAC1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1
InChIInChI=1S/C24H29F3N6O/c1-23(2,34)11-32-9-15-16(10-32)20(15)19-6-18(13-5-17(24(25,26)27)21(28)29-7-13)30-22(31-19)33-8-12-3-14(33)4-12/h5-7,12,14-16,20,34H,3-4,8-11H2,1-2H3,(H2,28,29)/t12?,14?,15-,16+,20?
InChIKeyBERLXBSGIWHORK-WDMIRTJMSA-N
MW474.53 g/mol
LogP3.15
Rot. Bonds5

About 1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol

1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol (PubChem CID 86304455) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol
PubChem CID86304455
Molecular FormulaC24H29F3N6O
Molecular Weight474.53 g/mol
Exact Mass474.24
IUPAC Name1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1
InChIInChI=1S/C24H29F3N6O/c1-23(2,34)11-32-9-15-16(10-32)20(15)19-6-18(13-5-17(24(25,26)27)21(28)29-7-13)30-22(31-19)33-8-12-3-14(33)4-12/h5-7,12,14-16,20,34H,3-4,8-11H2,1-2H3,(H2,28,29)/t12?,14?,15-,16+,20?
InChIKeyBERLXBSGIWHORK-WDMIRTJMSA-N
XLogP3.15
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol (CID 86304455) is 1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol is CC(C)(O)CN1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1.
What is the InChIKey of 1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol?
The InChIKey is BERLXBSGIWHORK-WDMIRTJMSA-N. The full InChI is InChI=1S/C24H29F3N6O/c1-23(2,34)11-32-9-15-16(10-32)20(15)19-6-18(13-5-17(24(25,26)27)21(28)29-7-13)30-22(31-19)33-8-12-3-14(33)4-12/h5-7,12,14-16,20,34H,3-4,8-11H2,1-2H3,(H2,28,29)/t12?,14?,15-,16+,20?.
What are the key properties of 1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol?
1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol has a molecular weight of 474.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 86304455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).