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

C27H35ClF4N6O3 — CID 177158417

IUPAC4-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
SMILESCOc1nc2c(c(N3CCOCC(C)C3)n1)COC(c1nc(N)cc(Cl)c1C(F)(F)F)C2.FC1CC2CCCN2C1
InChIInChI=1S/C20H23ClF3N5O3.C7H12FN/c1-10-7-29(3-4-31-8-10)18-11-9-32-14(6-13(11)26-19(28-18)30-2)17-16(20(22,23)24)12(21)5-15(25)27-17;8-6-4-7-2-1-3-9(7)5-6/h5,10,14H,3-4,6-9H2,1-2H3,(H2,25,27);6-7H,1-5H2
InChIKeyABYSOBYYGSXXAJ-UHFFFAOYSA-N
MW603.06 g/mol
LogP4.61
Rot. Bonds3

About 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

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 (PubChem CID 177158417) has the molecular formula C27H35ClF4N6O3 and a molecular weight of 603.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID177158417
Molecular FormulaC27H35ClF4N6O3
Molecular Weight603.06 g/mol
Exact Mass602.24
IUPAC Name4-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
SMILESCOc1nc2c(c(N3CCOCC(C)C3)n1)COC(c1nc(N)cc(Cl)c1C(F)(F)F)C2.FC1CC2CCCN2C1
InChIInChI=1S/C20H23ClF3N5O3.C7H12FN/c1-10-7-29(3-4-31-8-10)18-11-9-32-14(6-13(11)26-19(28-18)30-2)17-16(20(22,23)24)12(21)5-15(25)27-17;8-6-4-7-2-1-3-9(7)5-6/h5,10,14H,3-4,6-9H2,1-2H3,(H2,25,27);6-7H,1-5H2
InChIKeyABYSOBYYGSXXAJ-UHFFFAOYSA-N
XLogP4.61
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.06
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[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
(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
(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
4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol
CID 176951389
(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
2-amino-7-fluoro-4-[8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767495
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
5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 178025836

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc2c(c(N3CCOCC(C)C3)n1)COC(c1nc(N)cc(Cl)c1C(F)(F)F)C2.FC1CC2CCCN2C1.
What is the InChIKey of 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?
The InChIKey is ABYSOBYYGSXXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N5O3.C7H12FN/c1-10-7-29(3-4-31-8-10)18-11-9-32-14(6-13(11)26-19(28-18)30-2)17-16(20(22,23)24)12(21)5-15(25)27-17;8-6-4-7-2-1-3-9(7)5-6/h5,10,14H,3-4,6-9H2,1-2H3,(H2,25,27);6-7H,1-5H2.
What are the key properties of 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?
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 has a molecular weight of 603.06 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177158417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).