(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide

C54H51Cl2N13O4 — CID 134560511

IUPAC(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5c(/C=C/C(=O)Nc6ccc(C(=O)N7CCC[C@@H](Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)C7)nc6)cccc45)n3)C2)cc1C
InChIInChI=1S/C54H51Cl2N13O4/c1-4-47(70)65-44-23-46(73-3)45(22-31(44)2)68-20-8-11-34(29-68)63-53-61-28-41(56)51(67-53)39-26-59-49-32(10-7-14-37(39)49)16-19-48(71)62-33-17-18-43(57-24-33)52(72)69-21-9-12-35(30-69)64-54-60-27-40(55)50(66-54)38-25-58-42-15-6-5-13-36(38)42/h4-7,10,13-19,22-28,34-35,58-59H,1,8-9,11-12,20-21,29-30H2,2-3H3,(H,62,71)(H,65,70)(H,60,64,66)(H,61,63,67)/b19-16+/t34-,35-/m1/s1
InChIKeyXZBQAFSEIWEYRI-HNFRWBMZSA-N
MW1016.99 g/mol
LogP10.16
Rot. Bonds14

About (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide

(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide (PubChem CID 134560511) has the molecular formula C54H51Cl2N13O4 and a molecular weight of 1016.99 g/mol. Its IUPAC name is (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide
PubChem CID134560511
Molecular FormulaC54H51Cl2N13O4
Molecular Weight1016.99 g/mol
Exact Mass1015.36
IUPAC Name(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5c(/C=C/C(=O)Nc6ccc(C(=O)N7CCC[C@@H](Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)C7)nc6)cccc45)n3)C2)cc1C
InChIInChI=1S/C54H51Cl2N13O4/c1-4-47(70)65-44-23-46(73-3)45(22-31(44)2)68-20-8-11-34(29-68)63-53-61-28-41(56)51(67-53)39-26-59-49-32(10-7-14-37(39)49)16-19-48(71)62-33-17-18-43(57-24-33)52(72)69-21-9-12-35(30-69)64-54-60-27-40(55)50(66-54)38-25-58-42-15-6-5-13-36(38)42/h4-7,10,13-19,22-28,34-35,58-59H,1,8-9,11-12,20-21,29-30H2,2-3H3,(H,62,71)(H,65,70)(H,60,64,66)(H,61,63,67)/b19-16+/t34-,35-/m1/s1
InChIKeyXZBQAFSEIWEYRI-HNFRWBMZSA-N
XLogP10.16
TPSA211.07 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001016.99
LogP ≤ 510.16
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-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide (CID 134560511) is (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide is C=CC(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5c(/C=C/C(=O)Nc6ccc(C(=O)N7CCC[C@@H](Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)C7)nc6)cccc45)n3)C2)cc1C.
What is the InChIKey of (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide?
The InChIKey is XZBQAFSEIWEYRI-HNFRWBMZSA-N. The full InChI is InChI=1S/C54H51Cl2N13O4/c1-4-47(70)65-44-23-46(73-3)45(22-31(44)2)68-20-8-11-34(29-68)63-53-61-28-41(56)51(67-53)39-26-59-49-32(10-7-14-37(39)49)16-19-48(71)62-33-17-18-43(57-24-33)52(72)69-21-9-12-35(30-69)64-54-60-27-40(55)50(66-54)38-25-58-42-15-6-5-13-36(38)42/h4-7,10,13-19,22-28,34-35,58-59H,1,8-9,11-12,20-21,29-30H2,2-3H3,(H,62,71)(H,65,70)(H,60,64,66)(H,61,63,67)/b19-16+/t34-,35-/m1/s1.
What are the key properties of (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide?
(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide has a molecular weight of 1016.99 g/mol, XLogP of 10.16, 14 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-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-3-[3-[5-chloro-2-[[(3R)-1-[2-methoxy-5-methyl-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]prop-2-enamide is sourced from PubChem (CID 134560511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).