ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C30H40F4N8O2 — CID 169184109

About ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 169184109) has the molecular formula C30H40F4N8O2 and a molecular weight of 620.70 g/mol. Its IUPAC name is ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 169184109
• Molecular Formula: C30H40F4N8O2
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.32
• IUPAC Name: ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: CC.COCC1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)ncc23)CCN1
• InChI: InChI=1S/C28H34F4N8O2.C2H6/c1-16-11-19(33)36-23(20(16)28(30,31)32)24-21(29)22-18(12-35-24)25(39-10-7-34-17(13-39)14-41-2)38-26(37-22)42-15-27-5-3-8-40(27)9-4-6-27;1-2/h11-12,17,34H,3-10,13-15H2,1-2H3,(H2,33,36);1-2H3
• InChIKey: QBVGZUBYKFKCSH-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 169184109) is ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is CC.COCC1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)ncc23)CCN1.

What is the InChIKey of ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is QBVGZUBYKFKCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4N8O2.C2H6/c1-16-11-19(33)36-23(20(16)28(30,31)32)24-21(29)22-18(12-35-24)25(39-10-7-34-17(13-39)14-41-2)38-26(37-22)42-15-27-5-3-8-40(27)9-4-6-27;1-2/h11-12,17,34H,3-10,13-15H2,1-2H3,(H2,33,36);1-2H3.

What are the key properties of ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 620.70 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 169184109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).