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

C26H26ClN9O4 — CID 137478825

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide
SMILESCOc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)ccn1
InChIInChI=1S/C26H26ClN9O4/c1-14(24(38)31-20(13-37)15-6-7-28-22(9-15)40-3)36-12-17-5-4-16(8-18(17)25(36)39)23-19(27)10-29-26(33-23)32-21-11-30-35(2)34-21/h4-11,14,20,37H,12-13H2,1-3H3,(H,31,38)(H,29,32,33,34)/t14-,20-/m1/s1
InChIKeyNINCIOOZSSHWOU-JLTOFOAXSA-N
MW564.01 g/mol
LogP2.27
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)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide (PubChem CID 137478825) has the molecular formula C26H26ClN9O4 and a molecular weight of 564.01 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-[(1S)-2-hydroxy-1-(2-methoxy-4-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-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide
PubChem CID137478825
Molecular FormulaC26H26ClN9O4
Molecular Weight564.01 g/mol
Exact Mass563.18
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide
SMILESCOc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)ccn1
InChIInChI=1S/C26H26ClN9O4/c1-14(24(38)31-20(13-37)15-6-7-28-22(9-15)40-3)36-12-17-5-4-16(8-18(17)25(36)39)23-19(27)10-29-26(33-23)32-21-11-30-35(2)34-21/h4-11,14,20,37H,12-13H2,1-3H3,(H,31,38)(H,29,32,33,34)/t14-,20-/m1/s1
InChIKeyNINCIOOZSSHWOU-JLTOFOAXSA-N
XLogP2.27
TPSA160.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.01
LogP ≤ 52.27
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)-2-hydroxy-1-(2-methoxy-4-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-[(1S)-2-hydroxy-1-(2-methoxy-4-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-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide (CID 137478825) is (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-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-[(1S)-2-hydroxy-1-(2-methoxy-4-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-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide is COc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)ccn1.
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)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide?
The InChIKey is NINCIOOZSSHWOU-JLTOFOAXSA-N. The full InChI is InChI=1S/C26H26ClN9O4/c1-14(24(38)31-20(13-37)15-6-7-28-22(9-15)40-3)36-12-17-5-4-16(8-18(17)25(36)39)23-19(27)10-29-26(33-23)32-21-11-30-35(2)34-21/h4-11,14,20,37H,12-13H2,1-3H3,(H,31,38)(H,29,32,33,34)/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)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide has a molecular weight of 564.01 g/mol, XLogP of 2.27, 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)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 137478825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).