(E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one

C39H44FN9O2 — CID 157137079

IUPAC(E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3n[nH]c(Nc4ccc(N5CCOCC5)c(F)c4)c23)c1
InChIInChI=1S/C39H44FN9O2/c1-47(2)16-8-13-32(50)24-27-9-6-10-28(23-27)36-35-37(41-30-14-15-34(33(40)26-30)49-19-21-51-22-20-49)45-46-38(35)44-39(43-36)42-29-11-7-12-31(25-29)48-17-4-3-5-18-48/h6-15,23,25-26H,3-5,16-22,24H2,1-2H3,(H3,41,42,43,44,45,46)/b13-8+
InChIKeyXMSOKSRMBNFUHH-MDWZMJQESA-N
MW689.84 g/mol
LogP6.70
Rot. Bonds12

About (E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one

(E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one (PubChem CID 157137079) has the molecular formula C39H44FN9O2 and a molecular weight of 689.84 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one
PubChem CID157137079
Molecular FormulaC39H44FN9O2
Molecular Weight689.84 g/mol
Exact Mass689.36
IUPAC Name(E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3n[nH]c(Nc4ccc(N5CCOCC5)c(F)c4)c23)c1
InChIInChI=1S/C39H44FN9O2/c1-47(2)16-8-13-32(50)24-27-9-6-10-28(23-27)36-35-37(41-30-14-15-34(33(40)26-30)49-19-21-51-22-20-49)45-46-38(35)44-39(43-36)42-29-11-7-12-31(25-29)48-17-4-3-5-18-48/h6-15,23,25-26H,3-5,16-22,24H2,1-2H3,(H3,41,42,43,44,45,46)/b13-8+
InChIKeyXMSOKSRMBNFUHH-MDWZMJQESA-N
XLogP6.70
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 56.70
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one?
The IUPAC name of (E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one (CID 157137079) is (E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one?
The canonical SMILES for (E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one is CN(C)C/C=C/C(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3n[nH]c(Nc4ccc(N5CCOCC5)c(F)c4)c23)c1.
What is the InChIKey of (E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one?
The InChIKey is XMSOKSRMBNFUHH-MDWZMJQESA-N. The full InChI is InChI=1S/C39H44FN9O2/c1-47(2)16-8-13-32(50)24-27-9-6-10-28(23-27)36-35-37(41-30-14-15-34(33(40)26-30)49-19-21-51-22-20-49)45-46-38(35)44-39(43-36)42-29-11-7-12-31(25-29)48-17-4-3-5-18-48/h6-15,23,25-26H,3-5,16-22,24H2,1-2H3,(H3,41,42,43,44,45,46)/b13-8+.
What are the key properties of (E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one?
(E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one has a molecular weight of 689.84 g/mol, XLogP of 6.70, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one is sourced from PubChem (CID 157137079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).