(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-[3-(prop-2-enoylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide

C48H58N12O4 — CID 135141820

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-[3-(prop-2-enoylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(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/C48H58N12O4/c1-4-33-31-49-59-43(29-41(55-47(33)59)57-22-9-7-17-39(57)19-24-61)52-36-14-12-16-38(28-36)54-46(63)21-26-64-25-20-40-18-8-10-23-58(40)42-30-44(60-48(56-42)34(5-2)32-50-60)51-35-13-11-15-37(27-35)53-45(62)6-3/h6,11-16,21,26-32,39-40,51-52,61H,3-5,7-10,17-20,22-25H2,1-2H3,(H,53,62)(H,54,63)/b26-21+/t39-,40-/m0/s1
InChIKeyRVDVSESYOBBUJK-JIRPEHJTSA-N
MW867.07 g/mol
LogP8.17
Rot. Bonds18

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-[3-(prop-2-enoylamino)anilino]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-[3-(prop-2-enoylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide (PubChem CID 135141820) has the molecular formula C48H58N12O4 and a molecular weight of 867.07 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-[3-(prop-2-enoylamino)anilino]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-[3-(prop-2-enoylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide
PubChem CID135141820
Molecular FormulaC48H58N12O4
Molecular Weight867.07 g/mol
Exact Mass866.47
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-[3-(prop-2-enoylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(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/C48H58N12O4/c1-4-33-31-49-59-43(29-41(55-47(33)59)57-22-9-7-17-39(57)19-24-61)52-36-14-12-16-38(28-36)54-46(63)21-26-64-25-20-40-18-8-10-23-58(40)42-30-44(60-48(56-42)34(5-2)32-50-60)51-35-13-11-15-37(27-35)53-45(62)6-3/h6,11-16,21,26-32,39-40,51-52,61H,3-5,7-10,17-20,22-25H2,1-2H3,(H,53,62)(H,54,63)/b26-21+/t39-,40-/m0/s1
InChIKeyRVDVSESYOBBUJK-JIRPEHJTSA-N
XLogP8.17
TPSA178.58 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.07
LogP ≤ 58.17
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'}

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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-[3-(prop-2-enoylamino)anilino]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-[3-(prop-2-enoylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide (CID 135141820) 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-[3-(prop-2-enoylamino)anilino]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-[3-(prop-2-enoylamino)anilino]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-[3-(prop-2-enoylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide is C=CC(=O)Nc1cccc(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-[3-(prop-2-enoylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide?
The InChIKey is RVDVSESYOBBUJK-JIRPEHJTSA-N. The full InChI is InChI=1S/C48H58N12O4/c1-4-33-31-49-59-43(29-41(55-47(33)59)57-22-9-7-17-39(57)19-24-61)52-36-14-12-16-38(28-36)54-46(63)21-26-64-25-20-40-18-8-10-23-58(40)42-30-44(60-48(56-42)34(5-2)32-50-60)51-35-13-11-15-37(27-35)53-45(62)6-3/h6,11-16,21,26-32,39-40,51-52,61H,3-5,7-10,17-20,22-25H2,1-2H3,(H,53,62)(H,54,63)/b26-21+/t39-,40-/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-[3-(prop-2-enoylamino)anilino]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-[3-(prop-2-enoylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide has a molecular weight of 867.07 g/mol, XLogP of 8.17, 18 rotatable bonds, 5 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-[3-(prop-2-enoylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide is sourced from PubChem (CID 135141820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).