(2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol

C29H30FN9O — CID 167019112

About (2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol

(2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol (PubChem CID 167019112) has the molecular formula C29H30FN9O and a molecular weight of 539.62 g/mol. Its IUPAC name is (2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol
• PubChem CID: 167019112
• Molecular Formula: C29H30FN9O
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.26
• IUPAC Name: (2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol
• SMILES: C[C@H](O)Cn1cc(-c2cc3c(C4=CCN(c5ncc(C(C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C29H30FN9O/c1-19(40)15-38-16-22(12-35-38)21-11-26-27(34-18-36-39(26)17-21)20-7-9-37(10-8-20)28-32-13-24(14-33-28)29(2,31)23-3-5-25(30)6-4-23/h3-7,11-14,16-19,40H,8-10,15,31H2,1-2H3/t19-,29?/m0/s1
• InChIKey: KLRXZMKQRHTKCL-KCHZNAQISA-N
• XLogP: 3.42
• TPSA: 123.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol (CID 167019112) is (2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol is C[C@H](O)Cn1cc(-c2cc3c(C4=CCN(c5ncc(C(C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.

What is the InChIKey of (2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol?

The InChIKey is KLRXZMKQRHTKCL-KCHZNAQISA-N. The full InChI is InChI=1S/C29H30FN9O/c1-19(40)15-38-16-22(12-35-38)21-11-26-27(34-18-36-39(26)17-21)20-7-9-37(10-8-20)28-32-13-24(14-33-28)29(2,31)23-3-5-25(30)6-4-23/h3-7,11-14,16-19,40H,8-10,15,31H2,1-2H3/t19-,29?/m0/s1.

What are the key properties of (2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol?

(2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol has a molecular weight of 539.62 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 167019112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).