(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

C29H30ClN7O2 — CID 118025416

IUPAC(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C29H30ClN7O2/c1-36(2)14-5-8-26(38)33-20-11-9-19(10-12-20)28(39)37-15-13-21(18-37)34-29-32-17-24(30)27(35-29)23-16-31-25-7-4-3-6-22(23)25/h3-12,16-17,21,31H,13-15,18H2,1-2H3,(H,33,38)(H,32,34,35)/b8-5+/t21-/m1/s1
InChIKeyGVUHDEMSKMOPHW-WKOQKXSESA-N
MW544.06 g/mol
LogP4.66
Rot. Bonds8

About (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 118025416) has the molecular formula C29H30ClN7O2 and a molecular weight of 544.06 g/mol. Its IUPAC name is (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID118025416
Molecular FormulaC29H30ClN7O2
Molecular Weight544.06 g/mol
Exact Mass543.21
IUPAC Name(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C29H30ClN7O2/c1-36(2)14-5-8-26(38)33-20-11-9-19(10-12-20)28(39)37-15-13-21(18-37)34-29-32-17-24(30)27(35-29)23-16-31-25-7-4-3-6-22(23)25/h3-12,16-17,21,31H,13-15,18H2,1-2H3,(H,33,38)(H,32,34,35)/b8-5+/t21-/m1/s1
InChIKeyGVUHDEMSKMOPHW-WKOQKXSESA-N
XLogP4.66
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.06
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 118025416) is (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is GVUHDEMSKMOPHW-WKOQKXSESA-N. The full InChI is InChI=1S/C29H30ClN7O2/c1-36(2)14-5-8-26(38)33-20-11-9-19(10-12-20)28(39)37-15-13-21(18-37)34-29-32-17-24(30)27(35-29)23-16-31-25-7-4-3-6-22(23)25/h3-12,16-17,21,31H,13-15,18H2,1-2H3,(H,33,38)(H,32,34,35)/b8-5+/t21-/m1/s1.
What are the key properties of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 544.06 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118025416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).