(E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide

C62H68Cl2N14O4 — CID 158228706

IUPAC(E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(CNc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(CC(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/2C31H34ClN7O2/c1-38(2)15-6-10-28(40)35-22-13-11-21(12-14-22)17-29(41)39-16-5-7-23(20-39)36-31-34-19-26(32)30(37-31)25-18-33-27-9-4-3-8-24(25)27;1-38(2)15-6-10-28(40)36-23-13-11-22(12-14-23)30(41)39-16-5-7-21(20-39)17-34-31-35-19-26(32)29(37-31)25-18-33-27-9-4-3-8-24(25)27/h3-4,6,8-14,18-19,23,33H,5,7,15-17,20H2,1-2H3,(H,35,40)(H,34,36,37);3-4,6,8-14,18-19,21,33H,5,7,15-17,20H2,1-2H3,(H,36,40)(H,34,35,37)/b2*10-6+
InChIKeyGECREZDJBKNXBX-BKJYBGOFSA-N
MW1144.23 g/mol
LogP10.28
Rot. Bonds18

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

(E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 158228706) has the molecular formula C62H68Cl2N14O4 and a molecular weight of 1144.23 g/mol. Its IUPAC name is (E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID158228706
Molecular FormulaC62H68Cl2N14O4
Molecular Weight1144.23 g/mol
Exact Mass1142.49
IUPAC Name(E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(CNc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(CC(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/2C31H34ClN7O2/c1-38(2)15-6-10-28(40)35-22-13-11-21(12-14-22)17-29(41)39-16-5-7-23(20-39)36-31-34-19-26(32)30(37-31)25-18-33-27-9-4-3-8-24(25)27;1-38(2)15-6-10-28(40)36-23-13-11-22(12-14-23)30(41)39-16-5-7-21(20-39)17-34-31-35-19-26(32)29(37-31)25-18-33-27-9-4-3-8-24(25)27/h3-4,6,8-14,18-19,23,33H,5,7,15-17,20H2,1-2H3,(H,35,40)(H,34,36,37);3-4,6,8-14,18-19,21,33H,5,7,15-17,20H2,1-2H3,(H,36,40)(H,34,35,37)/b2*10-6+
InChIKeyGECREZDJBKNXBX-BKJYBGOFSA-N
XLogP10.28
TPSA212.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001144.23
LogP ≤ 510.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide with MolForge

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Related Compounds

Mevociclib
CID 118426108
Thz1
CID 73602827
Thz531
CID 118025540
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)butanoylamino]benzamide
CID 119081415
3-[6-[9-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166628
3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166670
3-[6-[4-[[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166675
3-[6-[4-[2-[3-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166712
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166727
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 78357763
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 91754660
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide
CID 91938075

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 158228706) is (E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(CNc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(CC(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of (E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is GECREZDJBKNXBX-BKJYBGOFSA-N. The full InChI is InChI=1S/2C31H34ClN7O2/c1-38(2)15-6-10-28(40)35-22-13-11-21(12-14-22)17-29(41)39-16-5-7-23(20-39)36-31-34-19-26(32)30(37-31)25-18-33-27-9-4-3-8-24(25)27;1-38(2)15-6-10-28(40)36-23-13-11-22(12-14-23)30(41)39-16-5-7-21(20-39)17-34-31-35-19-26(32)29(37-31)25-18-33-27-9-4-3-8-24(25)27/h3-4,6,8-14,18-19,23,33H,5,7,15-17,20H2,1-2H3,(H,35,40)(H,34,36,37);3-4,6,8-14,18-19,21,33H,5,7,15-17,20H2,1-2H3,(H,36,40)(H,34,35,37)/b2*10-6+.
What are the key properties of (E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 1144.23 g/mol, XLogP of 10.28, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 158228706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).