N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H24ClN7O — CID 57394180

IUPACN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1ccc(-c2ccc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nn23)cn1
InChIInChI=1S/C23H24ClN7O/c1-29-9-11-30(12-10-29)21-6-4-17(13-19(21)24)27-23-26-15-18-5-7-20(31(18)28-23)16-3-8-22(32-2)25-14-16/h3-8,13-15H,9-12H2,1-2H3,(H,27,28)
InChIKeyIKEZDZFCQUVLLG-UHFFFAOYSA-N
MW449.95 g/mol
LogP3.95
Rot. Bonds5

About N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 57394180) has the molecular formula C23H24ClN7O and a molecular weight of 449.95 g/mol. Its IUPAC name is N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID57394180
Molecular FormulaC23H24ClN7O
Molecular Weight449.95 g/mol
Exact Mass449.17
IUPAC NameN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1ccc(-c2ccc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nn23)cn1
InChIInChI=1S/C23H24ClN7O/c1-29-9-11-30(12-10-29)21-6-4-17(13-19(21)24)27-23-26-15-18-5-7-20(31(18)28-23)16-3-8-22(32-2)25-14-16/h3-8,13-15H,9-12H2,1-2H3,(H,27,28)
InChIKeyIKEZDZFCQUVLLG-UHFFFAOYSA-N
XLogP3.95
TPSA70.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 57394180) is N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1ccc(-c2ccc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nn23)cn1.
What is the InChIKey of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is IKEZDZFCQUVLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O/c1-29-9-11-30(12-10-29)21-6-4-17(13-19(21)24)27-23-26-15-18-5-7-20(31(18)28-23)16-3-8-22(32-2)25-14-16/h3-8,13-15H,9-12H2,1-2H3,(H,27,28).
What are the key properties of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 449.95 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 57394180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).