4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine

C18H18ClF3N6 — CID 168888985

IUPAC4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(Nc2ccc(N3C[C@H]4C[C@@H]3CN4)nc2C2CC2)nc1Cl
InChIInChI=1S/C18H18ClF3N6/c19-16-12(18(20,21)22)7-24-17(27-16)25-13-3-4-14(26-15(13)9-1-2-9)28-8-10-5-11(28)6-23-10/h3-4,7,9-11,23H,1-2,5-6,8H2,(H,24,25,27)/t10-,11-/m1/s1
InChIKeyRFOHSILYESWFLW-GHMZBOCLSA-N
MW410.83 g/mol
LogP3.72
Rot. Bonds4

About 4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine

4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168888985) has the molecular formula C18H18ClF3N6 and a molecular weight of 410.83 g/mol. Its IUPAC name is 4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168888985
Molecular FormulaC18H18ClF3N6
Molecular Weight410.83 g/mol
Exact Mass410.12
IUPAC Name4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(Nc2ccc(N3C[C@H]4C[C@@H]3CN4)nc2C2CC2)nc1Cl
InChIInChI=1S/C18H18ClF3N6/c19-16-12(18(20,21)22)7-24-17(27-16)25-13-3-4-14(26-15(13)9-1-2-9)28-8-10-5-11(28)6-23-10/h3-4,7,9-11,23H,1-2,5-6,8H2,(H,24,25,27)/t10-,11-/m1/s1
InChIKeyRFOHSILYESWFLW-GHMZBOCLSA-N
XLogP3.72
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 168888985) is 4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(Nc2ccc(N3C[C@H]4C[C@@H]3CN4)nc2C2CC2)nc1Cl.
What is the InChIKey of 4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is RFOHSILYESWFLW-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H18ClF3N6/c19-16-12(18(20,21)22)7-24-17(27-16)25-13-3-4-14(26-15(13)9-1-2-9)28-8-10-5-11(28)6-23-10/h3-4,7,9-11,23H,1-2,5-6,8H2,(H,24,25,27)/t10-,11-/m1/s1.
What are the key properties of 4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 410.83 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-cyclopropyl-6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168888985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).