(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide

C27H28ClFN10O3 — CID 129078255

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](CO)c1nc(N(C)C)ccc1F)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O
InChIInChI=1S/C27H28ClFN10O3/c1-14(25(41)32-20(13-40)24-19(29)7-8-22(34-24)37(2)3)39-12-16-6-5-15(9-17(16)26(39)42)23-18(28)10-30-27(35-23)33-21-11-31-38(4)36-21/h5-11,14,20,40H,12-13H2,1-4H3,(H,32,41)(H,30,33,35,36)/t14-,20-/m1/s1
InChIKeySAXGIMNBYIQXCQ-JLTOFOAXSA-N
MW595.04 g/mol
LogP2.46
Rot. Bonds9

About (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide (PubChem CID 129078255) has the molecular formula C27H28ClFN10O3 and a molecular weight of 595.04 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide
PubChem CID129078255
Molecular FormulaC27H28ClFN10O3
Molecular Weight595.04 g/mol
Exact Mass594.20
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](CO)c1nc(N(C)C)ccc1F)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O
InChIInChI=1S/C27H28ClFN10O3/c1-14(25(41)32-20(13-40)24-19(29)7-8-22(34-24)37(2)3)39-12-16-6-5-15(9-17(16)26(39)42)23-18(28)10-30-27(35-23)33-21-11-31-38(4)36-21/h5-11,14,20,40H,12-13H2,1-4H3,(H,32,41)(H,30,33,35,36)/t14-,20-/m1/s1
InChIKeySAXGIMNBYIQXCQ-JLTOFOAXSA-N
XLogP2.46
TPSA154.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.04
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide (CID 129078255) is (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide is C[C@H](C(=O)N[C@H](CO)c1nc(N(C)C)ccc1F)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide?
The InChIKey is SAXGIMNBYIQXCQ-JLTOFOAXSA-N. The full InChI is InChI=1S/C27H28ClFN10O3/c1-14(25(41)32-20(13-40)24-19(29)7-8-22(34-24)37(2)3)39-12-16-6-5-15(9-17(16)26(39)42)23-18(28)10-30-27(35-23)33-21-11-31-38(4)36-21/h5-11,14,20,40H,12-13H2,1-4H3,(H,32,41)(H,30,33,35,36)/t14-,20-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide has a molecular weight of 595.04 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129078255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).