2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C25H23ClN8O2 — CID 144557890

IUPAC2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCN(Cc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1ncnc(N)c1-c1ccc(OC)nc1
InChIInChI=1S/C25H23ClN8O2/c1-3-32(24-21(23(27)29-15-30-24)16-9-10-20(36-2)28-13-16)14-19-31-33-12-11-18(26)22(33)25(35)34(19)17-7-5-4-6-8-17/h4-13,15H,3,14H2,1-2H3,(H2,27,29,30)
InChIKeyGTWMOSTZIFLMPQ-UHFFFAOYSA-N
MW502.97 g/mol
LogP3.61
Rot. Bonds7

About 2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 144557890) has the molecular formula C25H23ClN8O2 and a molecular weight of 502.97 g/mol. Its IUPAC name is 2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID144557890
Molecular FormulaC25H23ClN8O2
Molecular Weight502.97 g/mol
Exact Mass502.16
IUPAC Name2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCN(Cc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1ncnc(N)c1-c1ccc(OC)nc1
InChIInChI=1S/C25H23ClN8O2/c1-3-32(24-21(23(27)29-15-30-24)16-9-10-20(36-2)28-13-16)14-19-31-33-12-11-18(26)22(33)25(35)34(19)17-7-5-4-6-8-17/h4-13,15H,3,14H2,1-2H3,(H2,27,29,30)
InChIKeyGTWMOSTZIFLMPQ-UHFFFAOYSA-N
XLogP3.61
TPSA116.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.97
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 144557890) is 2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCN(Cc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1ncnc(N)c1-c1ccc(OC)nc1.
What is the InChIKey of 2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is GTWMOSTZIFLMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8O2/c1-3-32(24-21(23(27)29-15-30-24)16-9-10-20(36-2)28-13-16)14-19-31-33-12-11-18(26)22(33)25(35)34(19)17-7-5-4-6-8-17/h4-13,15H,3,14H2,1-2H3,(H2,27,29,30).
What are the key properties of 2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 502.97 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 144557890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).