(E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide

C47H62N12O4 — CID 135141989

IUPAC(E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide
SMILESC=CC(=O)N1CCCC(Nc2cc(N3CCCC[C@H]3CCO/C=C/C(=O)Nc3cccc(Nc4cc(N5CCCC[C@H]5CCO)nc5c(CC)cnn45)c3)nc3c(CC)cnn23)C1
InChIInChI=1S/C47H62N12O4/c1-4-33-30-48-58-42(28-40(53-46(33)58)56-22-9-7-16-38(56)18-24-60)50-35-13-11-14-36(27-35)52-44(61)20-26-63-25-19-39-17-8-10-23-57(39)41-29-43(59-47(54-41)34(5-2)31-49-59)51-37-15-12-21-55(32-37)45(62)6-3/h6,11,13-14,20,26-31,37-39,50-51,60H,3-5,7-10,12,15-19,21-25,32H2,1-2H3,(H,52,61)/b26-20+/t37?,38-,39-/m0/s1
InChIKeyVNTPIIQNGLRJDK-OINRQECRSA-N
MW859.09 g/mol
LogP6.89
Rot. Bonds17

About (E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide

(E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide (PubChem CID 135141989) has the molecular formula C47H62N12O4 and a molecular weight of 859.09 g/mol. Its IUPAC name is (E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide
PubChem CID135141989
Molecular FormulaC47H62N12O4
Molecular Weight859.09 g/mol
Exact Mass858.50
IUPAC Name(E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide
SMILESC=CC(=O)N1CCCC(Nc2cc(N3CCCC[C@H]3CCO/C=C/C(=O)Nc3cccc(Nc4cc(N5CCCC[C@H]5CCO)nc5c(CC)cnn45)c3)nc3c(CC)cnn23)C1
InChIInChI=1S/C47H62N12O4/c1-4-33-30-48-58-42(28-40(53-46(33)58)56-22-9-7-16-38(56)18-24-60)50-35-13-11-14-36(27-35)52-44(61)20-26-63-25-19-39-17-8-10-23-57(39)41-29-43(59-47(54-41)34(5-2)31-49-59)51-37-15-12-21-55(32-37)45(62)6-3/h6,11,13-14,20,26-31,37-39,50-51,60H,3-5,7-10,12,15-19,21-25,32H2,1-2H3,(H,52,61)/b26-20+/t37?,38-,39-/m0/s1
InChIKeyVNTPIIQNGLRJDK-OINRQECRSA-N
XLogP6.89
TPSA169.79 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.09
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide?
The IUPAC name of (E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide (CID 135141989) is (E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide?
The canonical SMILES for (E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide is C=CC(=O)N1CCCC(Nc2cc(N3CCCC[C@H]3CCO/C=C/C(=O)Nc3cccc(Nc4cc(N5CCCC[C@H]5CCO)nc5c(CC)cnn45)c3)nc3c(CC)cnn23)C1.
What is the InChIKey of (E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide?
The InChIKey is VNTPIIQNGLRJDK-OINRQECRSA-N. The full InChI is InChI=1S/C47H62N12O4/c1-4-33-30-48-58-42(28-40(53-46(33)58)56-22-9-7-16-38(56)18-24-60)50-35-13-11-14-36(27-35)52-44(61)20-26-63-25-19-39-17-8-10-23-57(39)41-29-43(59-47(54-41)34(5-2)31-49-59)51-37-15-12-21-55(32-37)45(62)6-3/h6,11,13-14,20,26-31,37-39,50-51,60H,3-5,7-10,12,15-19,21-25,32H2,1-2H3,(H,52,61)/b26-20+/t37?,38-,39-/m0/s1.
What are the key properties of (E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide?
(E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide has a molecular weight of 859.09 g/mol, XLogP of 6.89, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide is sourced from PubChem (CID 135141989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).