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

C26H26ClN9O2 — CID 129077931

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide
SMILESCc1cccc([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C26H26ClN9O2/c1-14-6-5-7-21(30-14)15(2)31-24(37)16(3)36-13-18-9-8-17(10-19(18)25(36)38)23-20(27)11-28-26(33-23)32-22-12-29-35(4)34-22/h5-12,15-16H,13H2,1-4H3,(H,31,37)(H,28,32,33,34)/t15-,16-/m1/s1
InChIKeyXTLSYOHABYRWCP-HZPDHXFCSA-N
MW532.01 g/mol
LogP3.59
Rot. Bonds7

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

(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide (PubChem CID 129077931) has the molecular formula C26H26ClN9O2 and a molecular weight of 532.01 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-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]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-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide
PubChem CID129077931
Molecular FormulaC26H26ClN9O2
Molecular Weight532.01 g/mol
Exact Mass531.19
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide
SMILESCc1cccc([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C26H26ClN9O2/c1-14-6-5-7-21(30-14)15(2)31-24(37)16(3)36-13-18-9-8-17(10-19(18)25(36)38)23-20(27)11-28-26(33-23)32-22-12-29-35(4)34-22/h5-12,15-16H,13H2,1-4H3,(H,31,37)(H,28,32,33,34)/t15-,16-/m1/s1
InChIKeyXTLSYOHABYRWCP-HZPDHXFCSA-N
XLogP3.59
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.01
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-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-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]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-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide (CID 129077931) is (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]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-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]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-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide is Cc1cccc([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)n1.
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-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide?
The InChIKey is XTLSYOHABYRWCP-HZPDHXFCSA-N. The full InChI is InChI=1S/C26H26ClN9O2/c1-14-6-5-7-21(30-14)15(2)31-24(37)16(3)36-13-18-9-8-17(10-19(18)25(36)38)23-20(27)11-28-26(33-23)32-22-12-29-35(4)34-22/h5-12,15-16H,13H2,1-4H3,(H,31,37)(H,28,32,33,34)/t15-,16-/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-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide has a molecular weight of 532.01 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 129077931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).