2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C26H25N9O2 — CID 136623670

IUPAC2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccn(CCO)n5)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C26H25N9O2/c1-16-8-11-34-22(16)26(37)35(18-6-4-3-5-7-18)25(32-34)17(2)30-24-21-19(14-27-23(21)28-15-29-24)20-9-10-33(31-20)12-13-36/h3-11,14-15,17,36H,12-13H2,1-2H3,(H2,27,28,29,30)/t17-/m0/s1
InChIKeyHJLYXSLLJQWYKU-KRWDZBQOSA-N
MW495.55 g/mol
LogP3.09
Rot. Bonds7

About 2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 136623670) has the molecular formula C26H25N9O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID136623670
Molecular FormulaC26H25N9O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccn(CCO)n5)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C26H25N9O2/c1-16-8-11-34-22(16)26(37)35(18-6-4-3-5-7-18)25(32-34)17(2)30-24-21-19(14-27-23(21)28-15-29-24)20-9-10-33(31-20)12-13-36/h3-11,14-15,17,36H,12-13H2,1-2H3,(H2,27,28,29,30)/t17-/m0/s1
InChIKeyHJLYXSLLJQWYKU-KRWDZBQOSA-N
XLogP3.09
TPSA130.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-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-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 136623670) is 2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccn(CCO)n5)c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is HJLYXSLLJQWYKU-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25N9O2/c1-16-8-11-34-22(16)26(37)35(18-6-4-3-5-7-18)25(32-34)17(2)30-24-21-19(14-27-23(21)28-15-29-24)20-9-10-33(31-20)12-13-36/h3-11,14-15,17,36H,12-13H2,1-2H3,(H2,27,28,29,30)/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 495.55 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136623670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).