(2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol

C25H27ClN6O — CID 66710933

IUPAC(2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(Cl)c5)n4n3)cc2)CC1
InChIInChI=1S/C25H27ClN6O/c1-18(33)17-30-11-13-31(14-12-30)22-7-5-21(6-8-22)28-25-27-16-23-9-10-24(32(23)29-25)19-3-2-4-20(26)15-19/h2-10,15-16,18,33H,11-14,17H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyFZPQIEVZFKYBRG-GOSISDBHSA-N
MW462.99 g/mol
LogP4.30
Rot. Bonds6

About (2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol

(2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 66710933) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is (2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
PubChem CID66710933
Molecular FormulaC25H27ClN6O
Molecular Weight462.99 g/mol
Exact Mass462.19
IUPAC Name(2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(Cl)c5)n4n3)cc2)CC1
InChIInChI=1S/C25H27ClN6O/c1-18(33)17-30-11-13-31(14-12-30)22-7-5-21(6-8-22)28-25-27-16-23-9-10-24(32(23)29-25)19-3-2-4-20(26)15-19/h2-10,15-16,18,33H,11-14,17H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyFZPQIEVZFKYBRG-GOSISDBHSA-N
XLogP4.30
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol (CID 66710933) is (2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol is C[C@@H](O)CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(Cl)c5)n4n3)cc2)CC1.
What is the InChIKey of (2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is FZPQIEVZFKYBRG-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27ClN6O/c1-18(33)17-30-11-13-31(14-12-30)22-7-5-21(6-8-22)28-25-27-16-23-9-10-24(32(23)29-25)19-3-2-4-20(26)15-19/h2-10,15-16,18,33H,11-14,17H2,1H3,(H,28,29)/t18-/m1/s1.
What are the key properties of (2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
(2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 462.99 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 66710933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).