N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane

C36H56F4N8O2 — CID 169183996

IUPACN-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane
SMILESCC.CC.COCC(C)(CC(C)C)NCCNc1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3nc(N)cc(C)c3C(F)(F)F)ncc12
InChIInChI=1S/C32H44F4N8O2.2C2H6/c1-19(2)15-30(4,17-45-5)40-11-10-38-28-21-16-39-27(26-23(32(34,35)36)20(3)14-22(37)41-26)24(33)25(21)42-29(43-28)46-18-31-8-6-12-44(31)13-7-9-31;2*1-2/h14,16,19,40H,6-13,15,17-18H2,1-5H3,(H2,37,41)(H,38,42,43);2*1-2H3
InChIKeyCYEDVFHYJSTLFQ-UHFFFAOYSA-N
MW708.89 g/mol
LogP7.65
Rot. Bonds13

About N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane

N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane (PubChem CID 169183996) has the molecular formula C36H56F4N8O2 and a molecular weight of 708.89 g/mol. Its IUPAC name is N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane.

Molecular Properties

Compound NameN-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane
PubChem CID169183996
Molecular FormulaC36H56F4N8O2
Molecular Weight708.89 g/mol
Exact Mass708.45
IUPAC NameN-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane
SMILESCC.CC.COCC(C)(CC(C)C)NCCNc1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3nc(N)cc(C)c3C(F)(F)F)ncc12
InChIInChI=1S/C32H44F4N8O2.2C2H6/c1-19(2)15-30(4,17-45-5)40-11-10-38-28-21-16-39-27(26-23(32(34,35)36)20(3)14-22(37)41-26)24(33)25(21)42-29(43-28)46-18-31-8-6-12-44(31)13-7-9-31;2*1-2/h14,16,19,40H,6-13,15,17-18H2,1-5H3,(H2,37,41)(H,38,42,43);2*1-2H3
InChIKeyCYEDVFHYJSTLFQ-UHFFFAOYSA-N
XLogP7.65
TPSA123.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane with MolForge

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Related Compounds

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine
CID 162369735
US11453683, Example 179
CID 156124706
US11453683, Example 281
CID 156125086
US11453683, Example 189
CID 156125087
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521255
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521436
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-naphthalen-1-ylpyrido[4,3-d]pyrimidine
CID 164521761
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 164521791
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521825
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 166625303
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 166632182
US10927111, Example 63
CID 155262767

Frequently Asked Questions

What is the IUPAC name of N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane?
The IUPAC name of N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane (CID 169183996) is N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane.
What is the SMILES notation for N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane?
The canonical SMILES for N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane is CC.CC.COCC(C)(CC(C)C)NCCNc1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3nc(N)cc(C)c3C(F)(F)F)ncc12.
What is the InChIKey of N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane?
The InChIKey is CYEDVFHYJSTLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F4N8O2.2C2H6/c1-19(2)15-30(4,17-45-5)40-11-10-38-28-21-16-39-27(26-23(32(34,35)36)20(3)14-22(37)41-26)24(33)25(21)42-29(43-28)46-18-31-8-6-12-44(31)13-7-9-31;2*1-2/h14,16,19,40H,6-13,15,17-18H2,1-5H3,(H2,37,41)(H,38,42,43);2*1-2H3.
What are the key properties of N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane?
N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane has a molecular weight of 708.89 g/mol, XLogP of 7.65, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane is sourced from PubChem (CID 169183996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).