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

C27H28Cl2N10O2 — CID 137478793

IUPAC(2R)-N-[(1R)-1-[3-chloro-6-(ethylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCCNc1ccc(Cl)c([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C27H28Cl2N10O2/c1-5-30-21-9-8-19(28)23(34-21)14(2)33-25(40)15(3)39-13-17-7-6-16(10-18(17)26(39)41)24-20(29)11-31-27(36-24)35-22-12-32-38(4)37-22/h6-12,14-15H,5,13H2,1-4H3,(H,30,34)(H,33,40)(H,31,35,36,37)/t14-,15-/m1/s1
InChIKeyBIDNLBQTHNZIGS-HUUCEWRRSA-N
MW595.50 g/mol
LogP4.37
Rot. Bonds9

About (2R)-N-[(1R)-1-[3-chloro-6-(ethylamino)-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-(ethylamino)-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 137478793) has the molecular formula C27H28Cl2N10O2 and a molecular weight of 595.50 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-[3-chloro-6-(ethylamino)-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-(ethylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
PubChem CID137478793
Molecular FormulaC27H28Cl2N10O2
Molecular Weight595.50 g/mol
Exact Mass594.18
IUPAC Name(2R)-N-[(1R)-1-[3-chloro-6-(ethylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCCNc1ccc(Cl)c([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C27H28Cl2N10O2/c1-5-30-21-9-8-19(28)23(34-21)14(2)33-25(40)15(3)39-13-17-7-6-16(10-18(17)26(39)41)24-20(29)11-31-27(36-24)35-22-12-32-38(4)37-22/h6-12,14-15H,5,13H2,1-4H3,(H,30,34)(H,33,40)(H,31,35,36,37)/t14-,15-/m1/s1
InChIKeyBIDNLBQTHNZIGS-HUUCEWRRSA-N
XLogP4.37
TPSA142.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.50
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-N-[(1R)-1-[3-chloro-6-(ethylamino)-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-(ethylamino)-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-(ethylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 137478793) is (2R)-N-[(1R)-1-[3-chloro-6-(ethylamino)-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-(ethylamino)-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-(ethylamino)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is CCNc1ccc(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-(ethylamino)-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 BIDNLBQTHNZIGS-HUUCEWRRSA-N. The full InChI is InChI=1S/C27H28Cl2N10O2/c1-5-30-21-9-8-19(28)23(34-21)14(2)33-25(40)15(3)39-13-17-7-6-16(10-18(17)26(39)41)24-20(29)11-31-27(36-24)35-22-12-32-38(4)37-22/h6-12,14-15H,5,13H2,1-4H3,(H,30,34)(H,33,40)(H,31,35,36,37)/t14-,15-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-[3-chloro-6-(ethylamino)-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-(ethylamino)-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 595.50 g/mol, XLogP of 4.37, 9 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-(ethylamino)-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 137478793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).