2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide

C26H25ClFN9O4 — CID 129077449

IUPAC2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide
SMILESCCOc1cc(F)cc([C@@H](CO)NC(=O)CN2Cc3ncc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H25ClFN9O4/c1-3-41-17-5-14(4-16(28)7-17)21(13-38)32-23(39)12-37-11-20-18(25(37)40)6-15(8-29-20)24-19(27)9-30-26(34-24)33-22-10-31-36(2)35-22/h4-10,21,38H,3,11-13H2,1-2H3,(H,32,39)(H,30,33,34,35)/t21-/m1/s1
InChIKeyIUCLSOWFFDBVBP-OAQYLSRUSA-N
MW582.00 g/mol
LogP2.41
Rot. Bonds10

About 2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide

2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide (PubChem CID 129077449) has the molecular formula C26H25ClFN9O4 and a molecular weight of 582.00 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide.

Molecular Properties

Compound Name2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide
PubChem CID129077449
Molecular FormulaC26H25ClFN9O4
Molecular Weight582.00 g/mol
Exact Mass581.17
IUPAC Name2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide
SMILESCCOc1cc(F)cc([C@@H](CO)NC(=O)CN2Cc3ncc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H25ClFN9O4/c1-3-41-17-5-14(4-16(28)7-17)21(13-38)32-23(39)12-37-11-20-18(25(37)40)6-15(8-29-20)24-19(27)9-30-26(34-24)33-22-10-31-36(2)35-22/h4-10,21,38H,3,11-13H2,1-2H3,(H,32,39)(H,30,33,34,35)/t21-/m1/s1
InChIKeyIUCLSOWFFDBVBP-OAQYLSRUSA-N
XLogP2.41
TPSA160.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.00
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide?
The IUPAC name of 2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide (CID 129077449) is 2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide.
What is the SMILES notation for 2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide?
The canonical SMILES for 2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide is CCOc1cc(F)cc([C@@H](CO)NC(=O)CN2Cc3ncc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of 2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide?
The InChIKey is IUCLSOWFFDBVBP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25ClFN9O4/c1-3-41-17-5-14(4-16(28)7-17)21(13-38)32-23(39)12-37-11-20-18(25(37)40)6-15(8-29-20)24-19(27)9-30-26(34-24)33-22-10-31-36(2)35-22/h4-10,21,38H,3,11-13H2,1-2H3,(H,32,39)(H,30,33,34,35)/t21-/m1/s1.
What are the key properties of 2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide?
2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide has a molecular weight of 582.00 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 129077449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).