(2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide

C26H29ClN6O5 — CID 137478608

IUPAC(2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
SMILESCOc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(N[C@@H](C)CO)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H29ClN6O5/c1-14(12-34)30-26-29-10-20(27)23(32-26)17-8-19-21(28-9-17)11-33(25(19)37)15(2)24(36)31-22(13-35)16-5-4-6-18(7-16)38-3/h4-10,14-15,22,34-35H,11-13H2,1-3H3,(H,31,36)(H,29,30,32)/t14-,15+,22+/m0/s1
InChIKeyUWWPNXUMLYTNBP-SMASLZHESA-N
MW541.01 g/mol
LogP2.19
Rot. Bonds10

About (2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide

(2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide (PubChem CID 137478608) has the molecular formula C26H29ClN6O5 and a molecular weight of 541.01 g/mol. Its IUPAC name is (2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
PubChem CID137478608
Molecular FormulaC26H29ClN6O5
Molecular Weight541.01 g/mol
Exact Mass540.19
IUPAC Name(2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
SMILESCOc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(N[C@@H](C)CO)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H29ClN6O5/c1-14(12-34)30-26-29-10-20(27)23(32-26)17-8-19-21(28-9-17)11-33(25(19)37)15(2)24(36)31-22(13-35)16-5-4-6-18(7-16)38-3/h4-10,14-15,22,34-35H,11-13H2,1-3H3,(H,31,36)(H,29,30,32)/t14-,15+,22+/m0/s1
InChIKeyUWWPNXUMLYTNBP-SMASLZHESA-N
XLogP2.19
TPSA149.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.01
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide (CID 137478608) is (2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide is COc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(N[C@@H](C)CO)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?
The InChIKey is UWWPNXUMLYTNBP-SMASLZHESA-N. The full InChI is InChI=1S/C26H29ClN6O5/c1-14(12-34)30-26-29-10-20(27)23(32-26)17-8-19-21(28-9-17)11-33(25(19)37)15(2)24(36)31-22(13-35)16-5-4-6-18(7-16)38-3/h4-10,14-15,22,34-35H,11-13H2,1-3H3,(H,31,36)(H,29,30,32)/t14-,15+,22+/m0/s1.
What are the key properties of (2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?
(2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide has a molecular weight of 541.01 g/mol, XLogP of 2.19, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 137478608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).