6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C29H38F4N6O2 — CID 177158412

IUPAC6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc2c(c(N3CC4CCC(C4)C3)n1)COC(c1nc(N)cc(C)c1C(F)(F)F)C2.FC1CC2CCCN2C1
InChIInChI=1S/C22H26F3N5O2.C7H12FN/c1-11-5-17(26)28-19(18(11)22(23,24)25)16-7-15-14(10-32-16)20(29-21(27-15)31-2)30-8-12-3-4-13(6-12)9-30;8-6-4-7-2-1-3-9(7)5-6/h5,12-13,16H,3-4,6-10H2,1-2H3,(H2,26,28);6-7H,1-5H2
InChIKeyZHQNTIDEAYFYQY-UHFFFAOYSA-N
MW578.66 g/mol
LogP5.03
Rot. Bonds3

About 6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 177158412) has the molecular formula C29H38F4N6O2 and a molecular weight of 578.66 g/mol. Its IUPAC name is 6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID177158412
Molecular FormulaC29H38F4N6O2
Molecular Weight578.66 g/mol
Exact Mass578.30
IUPAC Name6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc2c(c(N3CC4CCC(C4)C3)n1)COC(c1nc(N)cc(C)c1C(F)(F)F)C2.FC1CC2CCCN2C1
InChIInChI=1S/C22H26F3N5O2.C7H12FN/c1-11-5-17(26)28-19(18(11)22(23,24)25)16-7-15-14(10-32-16)20(29-21(27-15)31-2)30-8-12-3-4-13(6-12)9-30;8-6-4-7-2-1-3-9(7)5-6/h5,12-13,16H,3-4,6-10H2,1-2H3,(H2,26,28);6-7H,1-5H2
InChIKeyZHQNTIDEAYFYQY-UHFFFAOYSA-N
XLogP5.03
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

4-chloro-6-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177158417
4-[7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177158218
(E)-2-amino-3-[1-[7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 178025647
(Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176704423
2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 177158248
(E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176704333
3-[2-methoxy-4-(6-methyl-1,4-oxazepan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
CID 177158233
5-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 178025821
4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170766510
(E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide
CID 178025690
ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170595231
4-[chloro(difluoro)methoxy]-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-2-methanimidoyl-5-methylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 166080519

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 177158412) is 6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc2c(c(N3CC4CCC(C4)C3)n1)COC(c1nc(N)cc(C)c1C(F)(F)F)C2.FC1CC2CCCN2C1.
What is the InChIKey of 6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is ZHQNTIDEAYFYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2.C7H12FN/c1-11-5-17(26)28-19(18(11)22(23,24)25)16-7-15-14(10-32-16)20(29-21(27-15)31-2)30-8-12-3-4-13(6-12)9-30;8-6-4-7-2-1-3-9(7)5-6/h5,12-13,16H,3-4,6-10H2,1-2H3,(H2,26,28);6-7H,1-5H2.
What are the key properties of 6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 578.66 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 177158412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).