(E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide

C47H63N13O3 — CID 155248765

IUPAC(E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide
SMILESC=CC(=O)NC1CCCC(Nc2nc(C3CCCC[C@H]3CCO/C=C/C(=O)Nc3cccc(Nc4cc(N5CCCC(N)C5)nc5c(CC)cnn45)c3)nc3c2ncn3C(C)C)C1
InChIInChI=1S/C47H63N13O3/c1-5-31-27-50-60-40(26-39(55-46(31)60)58-21-11-13-33(48)28-58)51-34-14-9-16-36(24-34)53-42(62)20-23-63-22-19-32-12-7-8-18-38(32)44-56-45(43-47(57-44)59(29-49-43)30(3)4)54-37-17-10-15-35(25-37)52-41(61)6-2/h6,9,14,16,20,23-24,26-27,29-30,32-33,35,37-38,51H,2,5,7-8,10-13,15,17-19,21-22,25,28,48H2,1,3-4H3,(H,52,61)(H,53,62)(H,54,56,57)/b23-20+/t32-,33?,35?,37?,38?/m0/s1
InChIKeyNCVVQOINNWLXGY-LJZZZEMKSA-N
MW858.11 g/mol
LogP7.54
Rot. Bonds16

About (E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide

(E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide (PubChem CID 155248765) has the molecular formula C47H63N13O3 and a molecular weight of 858.11 g/mol. Its IUPAC name is (E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide
PubChem CID155248765
Molecular FormulaC47H63N13O3
Molecular Weight858.11 g/mol
Exact Mass857.52
IUPAC Name(E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide
SMILESC=CC(=O)NC1CCCC(Nc2nc(C3CCCC[C@H]3CCO/C=C/C(=O)Nc3cccc(Nc4cc(N5CCCC(N)C5)nc5c(CC)cnn45)c3)nc3c2ncn3C(C)C)C1
InChIInChI=1S/C47H63N13O3/c1-5-31-27-50-60-40(26-39(55-46(31)60)58-21-11-13-33(48)28-58)51-34-14-9-16-36(24-34)53-42(62)20-23-63-22-19-32-12-7-8-18-38(32)44-56-45(43-47(57-44)59(29-49-43)30(3)4)54-37-17-10-15-35(25-37)52-41(61)6-2/h6,9,14,16,20,23-24,26-27,29-30,32-33,35,37-38,51H,2,5,7-8,10-13,15,17-19,21-22,25,28,48H2,1,3-4H3,(H,52,61)(H,53,62)(H,54,56,57)/b23-20+/t32-,33?,35?,37?,38?/m0/s1
InChIKeyNCVVQOINNWLXGY-LJZZZEMKSA-N
XLogP7.54
TPSA194.54 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.11
LogP ≤ 57.54
H-Bond Donors ≤ 55
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-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide?
The IUPAC name of (E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide (CID 155248765) is (E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide?
The canonical SMILES for (E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide is C=CC(=O)NC1CCCC(Nc2nc(C3CCCC[C@H]3CCO/C=C/C(=O)Nc3cccc(Nc4cc(N5CCCC(N)C5)nc5c(CC)cnn45)c3)nc3c2ncn3C(C)C)C1.
What is the InChIKey of (E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide?
The InChIKey is NCVVQOINNWLXGY-LJZZZEMKSA-N. The full InChI is InChI=1S/C47H63N13O3/c1-5-31-27-50-60-40(26-39(55-46(31)60)58-21-11-13-33(48)28-58)51-34-14-9-16-36(24-34)53-42(62)20-23-63-22-19-32-12-7-8-18-38(32)44-56-45(43-47(57-44)59(29-49-43)30(3)4)54-37-17-10-15-35(25-37)52-41(61)6-2/h6,9,14,16,20,23-24,26-27,29-30,32-33,35,37-38,51H,2,5,7-8,10-13,15,17-19,21-22,25,28,48H2,1,3-4H3,(H,52,61)(H,53,62)(H,54,56,57)/b23-20+/t32-,33?,35?,37?,38?/m0/s1.
What are the key properties of (E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide?
(E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide has a molecular weight of 858.11 g/mol, XLogP of 7.54, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(1S)-2-[9-propan-2-yl-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]purin-2-yl]cyclohexyl]ethoxy]prop-2-enamide is sourced from PubChem (CID 155248765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).