N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C25H28FN5O3 — CID 118369620

About N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369620) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 118369620
• Molecular Formula: C25H28FN5O3
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.22
• IUPAC Name: N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](C)c1ccc(Oc3ccc(F)cc3)cc1)CC2
• InChI: InChI=1S/C25H28FN5O3/c1-16(15-32)28-24-27-13-19-11-12-31(14-23(19)30-24)25(33)29-17(2)18-3-7-21(8-4-18)34-22-9-5-20(26)6-10-22/h3-10,13,16-17,32H,11-12,14-15H2,1-2H3,(H,29,33)(H,27,28,30)/t16-,17+/m0/s1
• InChIKey: HZYLZFHPRWEWMQ-DLBZAZTESA-N
• XLogP: 4.03
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369620) is N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](C)c1ccc(Oc3ccc(F)cc3)cc1)CC2.

What is the InChIKey of N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The InChIKey is HZYLZFHPRWEWMQ-DLBZAZTESA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-16(15-32)28-24-27-13-19-11-12-31(14-23(19)30-24)25(33)29-17(2)18-3-7-21(8-4-18)34-22-9-5-20(26)6-10-22/h3-10,13,16-17,32H,11-12,14-15H2,1-2H3,(H,29,33)(H,27,28,30)/t16-,17+/m0/s1.

What are the key properties of N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).