N-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C22H22F2N8 — CID 126484445

IUPACN-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN1CCN(Cc2ccn3nc(-c4ccc(F)cn4)nc(Nc4ccncc4F)c23)CC1
InChIInChI=1S/C22H22F2N8/c1-30-8-10-31(11-9-30)14-15-5-7-32-20(15)22(27-18-4-6-25-13-17(18)24)28-21(29-32)19-3-2-16(23)12-26-19/h2-7,12-13H,8-11,14H2,1H3,(H,25,27,28,29)
InChIKeyMGPNBGPFGNXIDJ-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.96
Rot. Bonds5

About N-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 126484445) has the molecular formula C22H22F2N8 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID126484445
Molecular FormulaC22H22F2N8
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC NameN-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN1CCN(Cc2ccn3nc(-c4ccc(F)cn4)nc(Nc4ccncc4F)c23)CC1
InChIInChI=1S/C22H22F2N8/c1-30-8-10-31(11-9-30)14-15-5-7-32-20(15)22(27-18-4-6-25-13-17(18)24)28-21(29-32)19-3-2-16(23)12-26-19/h2-7,12-13H,8-11,14H2,1H3,(H,25,27,28,29)
InChIKeyMGPNBGPFGNXIDJ-UHFFFAOYSA-N
XLogP2.96
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 126484445) is N-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CN1CCN(Cc2ccn3nc(-c4ccc(F)cn4)nc(Nc4ccncc4F)c23)CC1.
What is the InChIKey of N-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is MGPNBGPFGNXIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8/c1-30-8-10-31(11-9-30)14-15-5-7-32-20(15)22(27-18-4-6-25-13-17(18)24)28-21(29-32)19-3-2-16(23)12-26-19/h2-7,12-13H,8-11,14H2,1H3,(H,25,27,28,29).
What are the key properties of N-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 436.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-pyridinyl)-2-(5-fluoro-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 126484445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).