4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C25H23ClN8O3 — CID 118433633

IUPAC4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESO=C(NCCO)c1c[nH]c2ncnc(N3CCCC3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C25H23ClN8O3/c26-17-8-11-33-20(17)25(37)34(15-5-2-1-3-6-15)22(31-33)18-7-4-10-32(18)23-19-16(24(36)27-9-12-35)13-28-21(19)29-14-30-23/h1-3,5-6,8,11,13-14,18,35H,4,7,9-10,12H2,(H,27,36)(H,28,29,30)
InChIKeyJJGNAXFDYJPFDS-UHFFFAOYSA-N
MW518.97 g/mol
LogP2.47
Rot. Bonds6

About 4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 118433633) has the molecular formula C25H23ClN8O3 and a molecular weight of 518.97 g/mol. Its IUPAC name is 4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID118433633
Molecular FormulaC25H23ClN8O3
Molecular Weight518.97 g/mol
Exact Mass518.16
IUPAC Name4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESO=C(NCCO)c1c[nH]c2ncnc(N3CCCC3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C25H23ClN8O3/c26-17-8-11-33-20(17)25(37)34(15-5-2-1-3-6-15)22(31-33)18-7-4-10-32(18)23-19-16(24(36)27-9-12-35)13-28-21(19)29-14-30-23/h1-3,5-6,8,11,13-14,18,35H,4,7,9-10,12H2,(H,27,36)(H,28,29,30)
InChIKeyJJGNAXFDYJPFDS-UHFFFAOYSA-N
XLogP2.47
TPSA133.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 118433633) is 4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is O=C(NCCO)c1c[nH]c2ncnc(N3CCCC3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12.
What is the InChIKey of 4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is JJGNAXFDYJPFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8O3/c26-17-8-11-33-20(17)25(37)34(15-5-2-1-3-6-15)22(31-33)18-7-4-10-32(18)23-19-16(24(36)27-9-12-35)13-28-21(19)29-14-30-23/h1-3,5-6,8,11,13-14,18,35H,4,7,9-10,12H2,(H,27,36)(H,28,29,30).
What are the key properties of 4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 518.97 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 118433633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).