N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine

C25H25F3N8 — CID 118234527

About N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine

N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine (PubChem CID 118234527) has the molecular formula C25H25F3N8 and a molecular weight of 494.53 g/mol. Its IUPAC name is N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
• PubChem CID: 118234527
• Molecular Formula: C25H25F3N8
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.22
• IUPAC Name: N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
• SMILES: NC1CN(C2=NC(c3ccnc(Nc4ncc(F)cc4F)c3)=NC3C=NC=C(C4CC4)C23)CCC1F
• InChI: InChI=1S/C25H25F3N8/c26-15-8-18(28)24(32-9-15)34-21-7-14(3-5-31-21)23-33-20-11-30-10-16(13-1-2-13)22(20)25(35-23)36-6-4-17(27)19(29)12-36/h3,5,7-11,13,17,19-20,22H,1-2,4,6,12,29H2,(H,31,32,34)
• InChIKey: VODNWWYQBSPJIN-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 104.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine?

The IUPAC name of N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine (CID 118234527) is N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine.

What is the SMILES notation for N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine?

The canonical SMILES for N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine is NC1CN(C2=NC(c3ccnc(Nc4ncc(F)cc4F)c3)=NC3C=NC=C(C4CC4)C23)CCC1F.

What is the InChIKey of N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine?

The InChIKey is VODNWWYQBSPJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8/c26-15-8-18(28)24(32-9-15)34-21-7-14(3-5-31-21)23-33-20-11-30-10-16(13-1-2-13)22(20)25(35-23)36-6-4-17(27)19(29)12-36/h3,5,7-11,13,17,19-20,22H,1-2,4,6,12,29H2,(H,31,32,34).

What are the key properties of N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine?

N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine has a molecular weight of 494.53 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-amino-4-fluoropiperidin-1-yl)-5-cyclopropyl-4a,8a-dihydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine is sourced from PubChem (CID 118234527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).