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

C31H36ClN11O2 — CID 129077425

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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cccc(N2CC[C@@H](N(C)C)C2)n1)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O
InChIInChI=1S/C31H36ClN11O2/c1-18(25-7-6-8-27(36-25)42-12-11-22(17-42)40(3)4)35-29(44)19(2)43-16-21-10-9-20(13-23(21)30(43)45)28-24(32)14-33-31(38-28)37-26-15-34-41(5)39-26/h6-10,13-15,18-19,22H,11-12,16-17H2,1-5H3,(H,35,44)(H,33,37,38,39)/t18-,19-,22-/m1/s1
InChIKeyPPLHGLBOZDCXJB-WOIUINJBSA-N
MW630.16 g/mol
LogP3.43
Rot. Bonds9

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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]ethyl]propanamide (PubChem CID 129077425) has the molecular formula C31H36ClN11O2 and a molecular weight of 630.16 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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]ethyl]propanamide
PubChem CID129077425
Molecular FormulaC31H36ClN11O2
Molecular Weight630.16 g/mol
Exact Mass629.27
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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cccc(N2CC[C@@H](N(C)C)C2)n1)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O
InChIInChI=1S/C31H36ClN11O2/c1-18(25-7-6-8-27(36-25)42-12-11-22(17-42)40(3)4)35-29(44)19(2)43-16-21-10-9-20(13-23(21)30(43)45)28-24(32)14-33-31(38-28)37-26-15-34-41(5)39-26/h6-10,13-15,18-19,22H,11-12,16-17H2,1-5H3,(H,35,44)(H,33,37,38,39)/t18-,19-,22-/m1/s1
InChIKeyPPLHGLBOZDCXJB-WOIUINJBSA-N
XLogP3.43
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.16
LogP ≤ 53.43
H-Bond Donors ≤ 52
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-[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]ethyl]propanamide (CID 129077425) 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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]ethyl]propanamide is C[C@H](C(=O)N[C@H](C)c1cccc(N2CC[C@@H](N(C)C)C2)n1)N1Cc2ccc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O.
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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]ethyl]propanamide?
The InChIKey is PPLHGLBOZDCXJB-WOIUINJBSA-N. The full InChI is InChI=1S/C31H36ClN11O2/c1-18(25-7-6-8-27(36-25)42-12-11-22(17-42)40(3)4)35-29(44)19(2)43-16-21-10-9-20(13-23(21)30(43)45)28-24(32)14-33-31(38-28)37-26-15-34-41(5)39-26/h6-10,13-15,18-19,22H,11-12,16-17H2,1-5H3,(H,35,44)(H,33,37,38,39)/t18-,19-,22-/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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]ethyl]propanamide has a molecular weight of 630.16 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 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-[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 129077425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).