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

C31H34ClN7O2 — CID 164625238

IUPAC(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]azepane-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C31H34ClN7O2/c1-38(2)16-7-11-28(40)35-22-14-12-21(13-15-22)30(41)39-17-6-5-8-23(20-39)36-31-34-19-26(32)29(37-31)25-18-33-27-10-4-3-9-24(25)27/h3-4,7,9-15,18-19,23,33H,5-6,8,16-17,20H2,1-2H3,(H,35,40)(H,34,36,37)/b11-7+/t23-/m1/s1
InChIKeyNBELKEMVBFHPAA-GULCCPCXSA-N
MW572.11 g/mol
LogP5.44
Rot. Bonds8

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

(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]azepane-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 164625238) has the molecular formula C31H34ClN7O2 and a molecular weight of 572.11 g/mol. Its IUPAC name is (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]azepane-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]azepane-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID164625238
Molecular FormulaC31H34ClN7O2
Molecular Weight572.11 g/mol
Exact Mass571.25
IUPAC Name(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]azepane-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C31H34ClN7O2/c1-38(2)16-7-11-28(40)35-22-14-12-21(13-15-22)30(41)39-17-6-5-8-23(20-39)36-31-34-19-26(32)29(37-31)25-18-33-27-10-4-3-9-24(25)27/h3-4,7,9-15,18-19,23,33H,5-6,8,16-17,20H2,1-2H3,(H,35,40)(H,34,36,37)/b11-7+/t23-/m1/s1
InChIKeyNBELKEMVBFHPAA-GULCCPCXSA-N
XLogP5.44
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.11
LogP ≤ 55.44
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]azepane-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]azepane-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]azepane-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 164625238) is (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]azepane-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]azepane-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]azepane-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC[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]azepane-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is NBELKEMVBFHPAA-GULCCPCXSA-N. The full InChI is InChI=1S/C31H34ClN7O2/c1-38(2)16-7-11-28(40)35-22-14-12-21(13-15-22)30(41)39-17-6-5-8-23(20-39)36-31-34-19-26(32)29(37-31)25-18-33-27-10-4-3-9-24(25)27/h3-4,7,9-15,18-19,23,33H,5-6,8,16-17,20H2,1-2H3,(H,35,40)(H,34,36,37)/b11-7+/t23-/m1/s1.
What are the key properties of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]azepane-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]azepane-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 572.11 g/mol, XLogP of 5.44, 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]azepane-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 164625238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).