(E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide

C55H55Cl2FN14O2 — CID 134560512

IUPAC(E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILESCc1cc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)cc1NC(=O)/C=C/c1cccc2c(-c3nc(N[C@@H]4CCCN(c5ccc(NC(=O)/C=C/CN(C)C)cn5)C4)ncc3Cl)c[nH]c12
InChIInChI=1S/C55H55Cl2FN14O2/c1-33-24-47(71-22-7-11-36(31-71)65-54-62-29-42(56)52(68-54)40-27-59-45-15-5-4-13-38(40)45)44(58)25-46(33)67-50(74)20-17-34-10-6-14-39-41(28-61-51(34)39)53-43(57)30-63-55(69-53)66-37-12-8-23-72(32-37)48-19-18-35(26-60-48)64-49(73)16-9-21-70(2)3/h4-6,9-10,13-20,24-30,36-37,59,61H,7-8,11-12,21-23,31-32H2,1-3H3,(H,64,73)(H,67,74)(H,62,65,68)(H,63,66,69)/b16-9+,20-17+/t36-,37-/m1/s1
InChIKeyKBTBIQINYNWVNB-XGTKLLHMSA-N
MW1034.04 g/mol
LogP10.58
Rot. Bonds15

About (E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide

(E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide (PubChem CID 134560512) has the molecular formula C55H55Cl2FN14O2 and a molecular weight of 1034.04 g/mol. Its IUPAC name is (E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
PubChem CID134560512
Molecular FormulaC55H55Cl2FN14O2
Molecular Weight1034.04 g/mol
Exact Mass1032.40
IUPAC Name(E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILESCc1cc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)cc1NC(=O)/C=C/c1cccc2c(-c3nc(N[C@@H]4CCCN(c5ccc(NC(=O)/C=C/CN(C)C)cn5)C4)ncc3Cl)c[nH]c12
InChIInChI=1S/C55H55Cl2FN14O2/c1-33-24-47(71-22-7-11-36(31-71)65-54-62-29-42(56)52(68-54)40-27-59-45-15-5-4-13-38(40)45)44(58)25-46(33)67-50(74)20-17-34-10-6-14-39-41(28-61-51(34)39)53-43(57)30-63-55(69-53)66-37-12-8-23-72(32-37)48-19-18-35(26-60-48)64-49(73)16-9-21-70(2)3/h4-6,9-10,13-20,24-30,36-37,59,61H,7-8,11-12,21-23,31-32H2,1-3H3,(H,64,73)(H,67,74)(H,62,65,68)(H,63,66,69)/b16-9+,20-17+/t36-,37-/m1/s1
InChIKeyKBTBIQINYNWVNB-XGTKLLHMSA-N
XLogP10.58
TPSA188.01 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001034.04
LogP ≤ 510.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide (CID 134560512) is (E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide is Cc1cc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)cc1NC(=O)/C=C/c1cccc2c(-c3nc(N[C@@H]4CCCN(c5ccc(NC(=O)/C=C/CN(C)C)cn5)C4)ncc3Cl)c[nH]c12.
What is the InChIKey of (E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is KBTBIQINYNWVNB-XGTKLLHMSA-N. The full InChI is InChI=1S/C55H55Cl2FN14O2/c1-33-24-47(71-22-7-11-36(31-71)65-54-62-29-42(56)52(68-54)40-27-59-45-15-5-4-13-38(40)45)44(58)25-46(33)67-50(74)20-17-34-10-6-14-39-41(28-61-51(34)39)53-43(57)30-63-55(69-53)66-37-12-8-23-72(32-37)48-19-18-35(26-60-48)64-49(73)16-9-21-70(2)3/h4-6,9-10,13-20,24-30,36-37,59,61H,7-8,11-12,21-23,31-32H2,1-3H3,(H,64,73)(H,67,74)(H,62,65,68)(H,63,66,69)/b16-9+,20-17+/t36-,37-/m1/s1.
What are the key properties of (E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 1034.04 g/mol, XLogP of 10.58, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 134560512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).