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

C30H31ClFN7O2 — CID 118025383

IUPAC(E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c(F)c1
InChIInChI=1S/C30H31ClFN7O2/c1-38(2)13-5-8-27(40)35-20-9-10-22(25(32)16-20)29(41)39-14-11-19(12-15-39)36-30-34-18-24(31)28(37-30)23-17-33-26-7-4-3-6-21(23)26/h3-10,16-19,33H,11-15H2,1-2H3,(H,35,40)(H,34,36,37)/b8-5+
InChIKeyILCFPQQTPDQRSZ-VMPITWQZSA-N
MW576.08 g/mol
LogP5.19
Rot. Bonds8

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

(E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 118025383) has the molecular formula C30H31ClFN7O2 and a molecular weight of 576.08 g/mol. Its IUPAC name is (E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide
PubChem CID118025383
Molecular FormulaC30H31ClFN7O2
Molecular Weight576.08 g/mol
Exact Mass575.22
IUPAC Name(E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c(F)c1
InChIInChI=1S/C30H31ClFN7O2/c1-38(2)13-5-8-27(40)35-20-9-10-22(25(32)16-20)29(41)39-14-11-19(12-15-39)36-30-34-18-24(31)28(37-30)23-17-33-26-7-4-3-6-21(23)26/h3-10,16-19,33H,11-15H2,1-2H3,(H,35,40)(H,34,36,37)/b8-5+
InChIKeyILCFPQQTPDQRSZ-VMPITWQZSA-N
XLogP5.19
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.08
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide (CID 118025383) is (E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c(F)c1.
What is the InChIKey of (E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is ILCFPQQTPDQRSZ-VMPITWQZSA-N. The full InChI is InChI=1S/C30H31ClFN7O2/c1-38(2)13-5-8-27(40)35-20-9-10-22(25(32)16-20)29(41)39-14-11-19(12-15-39)36-30-34-18-24(31)28(37-30)23-17-33-26-7-4-3-6-21(23)26/h3-10,16-19,33H,11-15H2,1-2H3,(H,35,40)(H,34,36,37)/b8-5+.
What are the key properties of (E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 576.08 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118025383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).