5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

C25H28F2N8O — CID 118876445

IUPAC5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESCn1ccnc1N1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(N4CC5CCC4C5)n3)[C@@H]2C1
InChIInChI=1S/C25H28F2N8O/c1-33-5-4-29-25(33)34-11-16-17(12-34)21(16)19-8-18(14-7-20(36-23(26)27)22(28)30-9-14)31-24(32-19)35-10-13-2-3-15(35)6-13/h4-5,7-9,13,15-17,21,23H,2-3,6,10-12H2,1H3,(H2,28,30)/t13?,15?,16-,17+,21?
InChIKeyWNBWYKKBIWHVNQ-QCAZVVJESA-N
MW494.55 g/mol
LogP3.29
Rot. Bonds6

About 5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 118876445) has the molecular formula C25H28F2N8O and a molecular weight of 494.55 g/mol. Its IUPAC name is 5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
PubChem CID118876445
Molecular FormulaC25H28F2N8O
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Name5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESCn1ccnc1N1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(N4CC5CCC4C5)n3)[C@@H]2C1
InChIInChI=1S/C25H28F2N8O/c1-33-5-4-29-25(33)34-11-16-17(12-34)21(16)19-8-18(14-7-20(36-23(26)27)22(28)30-9-14)31-24(32-19)35-10-13-2-3-15(35)6-13/h4-5,7-9,13,15-17,21,23H,2-3,6,10-12H2,1H3,(H2,28,30)/t13?,15?,16-,17+,21?
InChIKeyWNBWYKKBIWHVNQ-QCAZVVJESA-N
XLogP3.29
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (CID 118876445) is 5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is Cn1ccnc1N1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(N4CC5CCC4C5)n3)[C@@H]2C1.
What is the InChIKey of 5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is WNBWYKKBIWHVNQ-QCAZVVJESA-N. The full InChI is InChI=1S/C25H28F2N8O/c1-33-5-4-29-25(33)34-11-16-17(12-34)21(16)19-8-18(14-7-20(36-23(26)27)22(28)30-9-14)31-24(32-19)35-10-13-2-3-15(35)6-13/h4-5,7-9,13,15-17,21,23H,2-3,6,10-12H2,1H3,(H2,28,30)/t13?,15?,16-,17+,21?.
What are the key properties of 5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 494.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 118876445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).