(E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide

C28H36ClN7O — CID 138658285

IUPAC(E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide
SMILESC=C(CCCCNC(=O)/C=C/CN(C)C)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C28H36ClN7O/c1-20(9-6-7-14-30-26(37)12-8-15-35(2)3)36-16-13-21(19-36)33-28-32-18-24(29)27(34-28)23-17-31-25-11-5-4-10-22(23)25/h4-5,8,10-12,17-18,21,31H,1,6-7,9,13-16,19H2,2-3H3,(H,30,37)(H,32,33,34)/b12-8+
InChIKeyVNMSGUMNKPXHLR-XYOKQWHBSA-N
MW522.10 g/mol
LogP4.68
Rot. Bonds12

About (E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide

(E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide (PubChem CID 138658285) has the molecular formula C28H36ClN7O and a molecular weight of 522.10 g/mol. Its IUPAC name is (E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide
PubChem CID138658285
Molecular FormulaC28H36ClN7O
Molecular Weight522.10 g/mol
Exact Mass521.27
IUPAC Name(E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide
SMILESC=C(CCCCNC(=O)/C=C/CN(C)C)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C28H36ClN7O/c1-20(9-6-7-14-30-26(37)12-8-15-35(2)3)36-16-13-21(19-36)33-28-32-18-24(29)27(34-28)23-17-31-25-11-5-4-10-22(23)25/h4-5,8,10-12,17-18,21,31H,1,6-7,9,13-16,19H2,2-3H3,(H,30,37)(H,32,33,34)/b12-8+
InChIKeyVNMSGUMNKPXHLR-XYOKQWHBSA-N
XLogP4.68
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.10
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide (CID 138658285) is (E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide is C=C(CCCCNC(=O)/C=C/CN(C)C)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of (E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is VNMSGUMNKPXHLR-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H36ClN7O/c1-20(9-6-7-14-30-26(37)12-8-15-35(2)3)36-16-13-21(19-36)33-28-32-18-24(29)27(34-28)23-17-31-25-11-5-4-10-22(23)25/h4-5,8,10-12,17-18,21,31H,1,6-7,9,13-16,19H2,2-3H3,(H,30,37)(H,32,33,34)/b12-8+.
What are the key properties of (E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 522.10 g/mol, XLogP of 4.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 138658285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).