(2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

C26H28ClFN8O4 — CID 129077362

IUPAC(2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCN/C=C(\N)Nc1ncc(Cl)c(-c2cnc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cc(F)cc(OC)c2)C3)n1
InChIInChI=1S/C26H28ClFN8O4/c1-13(24(38)33-21(12-37)14-4-16(28)7-17(5-14)40-3)36-11-20-18(25(36)39)6-15(8-31-20)23-19(27)9-32-26(35-23)34-22(29)10-30-2/h4-10,13,21,30,37H,11-12,29H2,1-3H3,(H,33,38)(H,32,34,35)/b22-10+/t13-,21-/m1/s1
InChIKeyHBXZVNYJIVPUOK-LLPPHGOWSA-N
MW571.01 g/mol
LogP1.92
Rot. Bonds10

About (2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

(2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 129077362) has the molecular formula C26H28ClFN8O4 and a molecular weight of 571.01 g/mol. Its IUPAC name is (2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID129077362
Molecular FormulaC26H28ClFN8O4
Molecular Weight571.01 g/mol
Exact Mass570.19
IUPAC Name(2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCN/C=C(\N)Nc1ncc(Cl)c(-c2cnc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cc(F)cc(OC)c2)C3)n1
InChIInChI=1S/C26H28ClFN8O4/c1-13(24(38)33-21(12-37)14-4-16(28)7-17(5-14)40-3)36-11-20-18(25(36)39)6-15(8-31-20)23-19(27)9-32-26(35-23)34-22(29)10-30-2/h4-10,13,21,30,37H,11-12,29H2,1-3H3,(H,33,38)(H,32,34,35)/b22-10+/t13-,21-/m1/s1
InChIKeyHBXZVNYJIVPUOK-LLPPHGOWSA-N
XLogP1.92
TPSA167.62 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.01
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 129077362) is (2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is CN/C=C(\N)Nc1ncc(Cl)c(-c2cnc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cc(F)cc(OC)c2)C3)n1.
What is the InChIKey of (2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is HBXZVNYJIVPUOK-LLPPHGOWSA-N. The full InChI is InChI=1S/C26H28ClFN8O4/c1-13(24(38)33-21(12-37)14-4-16(28)7-17(5-14)40-3)36-11-20-18(25(36)39)6-15(8-31-20)23-19(27)9-32-26(35-23)34-22(29)10-30-2/h4-10,13,21,30,37H,11-12,29H2,1-3H3,(H,33,38)(H,32,34,35)/b22-10+/t13-,21-/m1/s1.
What are the key properties of (2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 571.01 g/mol, XLogP of 1.92, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[2-[[(E)-1-amino-2-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129077362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).