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

C27H29ClN10O3 — CID 129077413

IUPAC2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide
SMILESC[C@@H]1c2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C(=O)N1CC(=O)N[C@H](CO)c1ccnc(N(C)C)c1
InChIInChI=1S/C27H29ClN10O3/c1-15-18-6-5-17(25-20(28)11-30-27(34-25)33-22-12-31-37(4)35-22)9-19(18)26(41)38(15)13-24(40)32-21(14-39)16-7-8-29-23(10-16)36(2)3/h5-12,15,21,39H,13-14H2,1-4H3,(H,32,40)(H,30,33,34,35)/t15-,21-/m1/s1
InChIKeyMCYOXIHXCDKXNJ-QVKFZJNVSA-N
MW577.05 g/mol
LogP2.50
Rot. Bonds9

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

2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide (PubChem CID 129077413) has the molecular formula C27H29ClN10O3 and a molecular weight of 577.05 g/mol. Its IUPAC name is 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide.

Molecular Properties

Compound Name2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide
PubChem CID129077413
Molecular FormulaC27H29ClN10O3
Molecular Weight577.05 g/mol
Exact Mass576.21
IUPAC Name2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide
SMILESC[C@@H]1c2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C(=O)N1CC(=O)N[C@H](CO)c1ccnc(N(C)C)c1
InChIInChI=1S/C27H29ClN10O3/c1-15-18-6-5-17(25-20(28)11-30-27(34-25)33-22-12-31-37(4)35-22)9-19(18)26(41)38(15)13-24(40)32-21(14-39)16-7-8-29-23(10-16)36(2)3/h5-12,15,21,39H,13-14H2,1-4H3,(H,32,40)(H,30,33,34,35)/t15-,21-/m1/s1
InChIKeyMCYOXIHXCDKXNJ-QVKFZJNVSA-N
XLogP2.50
TPSA154.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.05
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide?
The IUPAC name of 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide (CID 129077413) is 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide.
What is the SMILES notation for 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide?
The canonical SMILES for 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide is C[C@@H]1c2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C(=O)N1CC(=O)N[C@H](CO)c1ccnc(N(C)C)c1.
What is the InChIKey of 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide?
The InChIKey is MCYOXIHXCDKXNJ-QVKFZJNVSA-N. The full InChI is InChI=1S/C27H29ClN10O3/c1-15-18-6-5-17(25-20(28)11-30-27(34-25)33-22-12-31-37(4)35-22)9-19(18)26(41)38(15)13-24(40)32-21(14-39)16-7-8-29-23(10-16)36(2)3/h5-12,15,21,39H,13-14H2,1-4H3,(H,32,40)(H,30,33,34,35)/t15-,21-/m1/s1.
What are the key properties of 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide?
2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide has a molecular weight of 577.05 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(dimethylamino)-4-pyridinyl]-2-hydroxyethyl]acetamide is sourced from PubChem (CID 129077413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).