(E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide

C53H49Cl2FN12O2 — CID 134560872

IUPAC(E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5c(/C=C/C(=O)Nc6ccc(N7CCC[C@@H](Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)C7)cc6C)cccc45)n3)C2)c(F)c1
InChIInChI=1S/C53H49Cl2FN12O2/c1-3-47(69)61-33-16-19-46(43(56)24-33)68-22-8-11-35(30-68)63-53-60-28-42(55)51(66-53)40-26-58-49-32(9-6-13-38(40)49)15-20-48(70)64-44-18-17-36(23-31(44)2)67-21-7-10-34(29-67)62-52-59-27-41(54)50(65-52)39-25-57-45-14-5-4-12-37(39)45/h3-6,9,12-20,23-28,34-35,57-58H,1,7-8,10-11,21-22,29-30H2,2H3,(H,61,69)(H,64,70)(H,59,62,65)(H,60,63,66)/b20-15+/t34-,35-/m1/s1
InChIKeyLWDQZFWCPDJKAH-FWQBNTOBSA-N
MW975.96 g/mol
LogP11.26
Rot. Bonds13

About (E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide

(E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 134560872) has the molecular formula C53H49Cl2FN12O2 and a molecular weight of 975.96 g/mol. Its IUPAC name is (E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide
PubChem CID134560872
Molecular FormulaC53H49Cl2FN12O2
Molecular Weight975.96 g/mol
Exact Mass974.35
IUPAC Name(E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5c(/C=C/C(=O)Nc6ccc(N7CCC[C@@H](Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)C7)cc6C)cccc45)n3)C2)c(F)c1
InChIInChI=1S/C53H49Cl2FN12O2/c1-3-47(69)61-33-16-19-46(43(56)24-33)68-22-8-11-35(30-68)63-53-60-28-42(55)51(66-53)40-26-58-49-32(9-6-13-38(40)49)15-20-48(70)64-44-18-17-36(23-31(44)2)67-21-7-10-34(29-67)62-52-59-27-41(54)50(65-52)39-25-57-45-14-5-4-12-37(39)45/h3-6,9,12-20,23-28,34-35,57-58H,1,7-8,10-11,21-22,29-30H2,2H3,(H,61,69)(H,64,70)(H,59,62,65)(H,60,63,66)/b20-15+/t34-,35-/m1/s1
InChIKeyLWDQZFWCPDJKAH-FWQBNTOBSA-N
XLogP11.26
TPSA171.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.96
LogP ≤ 511.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide (CID 134560872) is (E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5c(/C=C/C(=O)Nc6ccc(N7CCC[C@@H](Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)C7)cc6C)cccc45)n3)C2)c(F)c1.
What is the InChIKey of (E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide?
The InChIKey is LWDQZFWCPDJKAH-FWQBNTOBSA-N. The full InChI is InChI=1S/C53H49Cl2FN12O2/c1-3-47(69)61-33-16-19-46(43(56)24-33)68-22-8-11-35(30-68)63-53-60-28-42(55)51(66-53)40-26-58-49-32(9-6-13-38(40)49)15-20-48(70)64-44-18-17-36(23-31(44)2)67-21-7-10-34(29-67)62-52-59-27-41(54)50(65-52)39-25-57-45-14-5-4-12-37(39)45/h3-6,9,12-20,23-28,34-35,57-58H,1,7-8,10-11,21-22,29-30H2,2H3,(H,61,69)(H,64,70)(H,59,62,65)(H,60,63,66)/b20-15+/t34-,35-/m1/s1.
What are the key properties of (E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide?
(E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 975.96 g/mol, XLogP of 11.26, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 134560872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).