(E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one

C39H50F2N6O — CID 163814205

IUPAC(E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
SMILESCC#CCC1CN(c2nc(NC[C@@H]3C[C@@H](F)CN3C)nc(CC)c2CCCCc2cccc3cccc(C)c23)CCN1C(=O)/C=C/CF
InChIInChI=1S/C39H50F2N6O/c1-5-7-18-32-27-46(22-23-47(32)36(48)20-12-21-40)38-34(19-9-8-14-29-16-11-17-30-15-10-13-28(3)37(29)30)35(6-2)43-39(44-38)42-25-33-24-31(41)26-45(33)4/h10-13,15-17,20,31-33H,6,8-9,14,18-19,21-27H2,1-4H3,(H,42,43,44)/b20-12+/t31-,32?,33+/m1/s1
InChIKeyNPWZKOTZJMZVOQ-STILPOBBSA-N
MW656.87 g/mol
LogP6.48
Rot. Bonds13

About (E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one

(E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one (PubChem CID 163814205) has the molecular formula C39H50F2N6O and a molecular weight of 656.87 g/mol. Its IUPAC name is (E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
PubChem CID163814205
Molecular FormulaC39H50F2N6O
Molecular Weight656.87 g/mol
Exact Mass656.40
IUPAC Name(E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
SMILESCC#CCC1CN(c2nc(NC[C@@H]3C[C@@H](F)CN3C)nc(CC)c2CCCCc2cccc3cccc(C)c23)CCN1C(=O)/C=C/CF
InChIInChI=1S/C39H50F2N6O/c1-5-7-18-32-27-46(22-23-47(32)36(48)20-12-21-40)38-34(19-9-8-14-29-16-11-17-30-15-10-13-28(3)37(29)30)35(6-2)43-39(44-38)42-25-33-24-31(41)26-45(33)4/h10-13,15-17,20,31-33H,6,8-9,14,18-19,21-27H2,1-4H3,(H,42,43,44)/b20-12+/t31-,32?,33+/m1/s1
InChIKeyNPWZKOTZJMZVOQ-STILPOBBSA-N
XLogP6.48
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one with MolForge

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Related Compounds

CID 11853799
CID 11853799
8-(2,6-Difluoro-phenyl)-4-(4-fluoro-2-methyl-phenyl)-2-(3-(2-oxo-pyrrolidin-1-yl)-propylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44536120
US20230357239, Example 41
CID 168874792
US20230357239, Example 18
CID 168874824
1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 117094780
2-[(2S)-4-[2-[2-(dimethylamino)ethylamino]-7-methyl-6-(8-methylnaphthalen-1-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 172439269
1-[4-[2-[2-(Dimethylamino)ethylamino]-7-methyl-6-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 172455202
1-Methyl-5-[6-(methylamino)-2-(naphthalen-1-ylmethylamino)pyrimidin-4-yl]pyridin-2-one
CID 172464050
(E)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 45958271
2,4-Dimethyl-6-[4-(naphthalene-1-carbonyl)piperazin-1-YL]-5-{[3-(trifluoromethyl)phenyl]methyl}pyrimidine
CID 45958329
[4-[5-Benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 45958998
(E)-1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 45959008

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
The IUPAC name of (E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one (CID 163814205) is (E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
The canonical SMILES for (E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one is CC#CCC1CN(c2nc(NC[C@@H]3C[C@@H](F)CN3C)nc(CC)c2CCCCc2cccc3cccc(C)c23)CCN1C(=O)/C=C/CF.
What is the InChIKey of (E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
The InChIKey is NPWZKOTZJMZVOQ-STILPOBBSA-N. The full InChI is InChI=1S/C39H50F2N6O/c1-5-7-18-32-27-46(22-23-47(32)36(48)20-12-21-40)38-34(19-9-8-14-29-16-11-17-30-15-10-13-28(3)37(29)30)35(6-2)43-39(44-38)42-25-33-24-31(41)26-45(33)4/h10-13,15-17,20,31-33H,6,8-9,14,18-19,21-27H2,1-4H3,(H,42,43,44)/b20-12+/t31-,32?,33+/m1/s1.
What are the key properties of (E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
(E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one has a molecular weight of 656.87 g/mol, XLogP of 6.48, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one is sourced from PubChem (CID 163814205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).