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

C26H26Cl2N10O2 — CID 129078183

IUPAC(2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCNc1ccc(Cl)c([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C26H26Cl2N10O2/c1-13(22-18(27)7-8-20(29-3)33-22)32-24(39)14(2)38-12-16-6-5-15(9-17(16)25(38)40)23-19(28)10-30-26(35-23)34-21-11-31-37(4)36-21/h5-11,13-14H,12H2,1-4H3,(H,29,33)(H,32,39)(H,30,34,35,36)/t13-,14-/m1/s1
InChIKeyBQGHNIYQXNHBGQ-ZIAGYGMSSA-N
MW581.47 g/mol
LogP3.98
Rot. Bonds8

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

(2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 129078183) has the molecular formula C26H26Cl2N10O2 and a molecular weight of 581.47 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
PubChem CID129078183
Molecular FormulaC26H26Cl2N10O2
Molecular Weight581.47 g/mol
Exact Mass580.16
IUPAC Name(2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCNc1ccc(Cl)c([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C26H26Cl2N10O2/c1-13(22-18(27)7-8-20(29-3)33-22)32-24(39)14(2)38-12-16-6-5-15(9-17(16)25(38)40)23-19(28)10-30-26(35-23)34-21-11-31-37(4)36-21/h5-11,13-14H,12H2,1-4H3,(H,29,33)(H,32,39)(H,30,34,35,36)/t13-,14-/m1/s1
InChIKeyBQGHNIYQXNHBGQ-ZIAGYGMSSA-N
XLogP3.98
TPSA142.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.47
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The IUPAC name of (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 129078183) is (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.
What is the SMILES notation for (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The canonical SMILES for (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is CNc1ccc(Cl)c([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)n1.
What is the InChIKey of (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The InChIKey is BQGHNIYQXNHBGQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C26H26Cl2N10O2/c1-13(22-18(27)7-8-20(29-3)33-22)32-24(39)14(2)38-12-16-6-5-15(9-17(16)25(38)40)23-19(28)10-30-26(35-23)34-21-11-31-37(4)36-21/h5-11,13-14H,12H2,1-4H3,(H,29,33)(H,32,39)(H,30,34,35,36)/t13-,14-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
(2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 581.47 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-[3-chloro-6-(methylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 129078183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).