(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide

C27H27ClN8O3 — CID 129077918

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide
SMILESCc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnn5C)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C27H27ClN8O3/c1-15-5-4-6-21(31-15)22(14-37)32-25(38)16(2)36-13-18-8-7-17(11-19(18)26(36)39)24-20(28)12-29-27(34-24)33-23-9-10-30-35(23)3/h4-12,16,22,37H,13-14H2,1-3H3,(H,32,38)(H,29,33,34)/t16-,22-/m1/s1
InChIKeyZHGMSMSKDGZAIA-OPAMFIHVSA-N
MW547.02 g/mol
LogP3.17
Rot. Bonds8

About (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide (PubChem CID 129077918) has the molecular formula C27H27ClN8O3 and a molecular weight of 547.02 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide
PubChem CID129077918
Molecular FormulaC27H27ClN8O3
Molecular Weight547.02 g/mol
Exact Mass546.19
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide
SMILESCc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnn5C)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C27H27ClN8O3/c1-15-5-4-6-21(31-15)22(14-37)32-25(38)16(2)36-13-18-8-7-17(11-19(18)26(36)39)24-20(28)12-29-27(34-24)33-23-9-10-30-35(23)3/h4-12,16,22,37H,13-14H2,1-3H3,(H,32,38)(H,29,33,34)/t16-,22-/m1/s1
InChIKeyZHGMSMSKDGZAIA-OPAMFIHVSA-N
XLogP3.17
TPSA138.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.02
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide (CID 129077918) is (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide is Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnn5C)ncc4Cl)cc3C2=O)n1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide?
The InChIKey is ZHGMSMSKDGZAIA-OPAMFIHVSA-N. The full InChI is InChI=1S/C27H27ClN8O3/c1-15-5-4-6-21(31-15)22(14-37)32-25(38)16(2)36-13-18-8-7-17(11-19(18)26(36)39)24-20(28)12-29-27(34-24)33-23-9-10-30-35(23)3/h4-12,16,22,37H,13-14H2,1-3H3,(H,32,38)(H,29,33,34)/t16-,22-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide has a molecular weight of 547.02 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 129077918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).