3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide

C30H28FN5O2 — CID 59553122

IUPAC3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide
SMILESC#CCN(C)c1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCCCC4)c3)c3ccccc23)n1
InChIInChI=1S/C30H28FN5O2/c1-3-15-35(2)30-32-14-13-28(34-30)38-27-12-11-26(24-9-5-6-10-25(24)27)33-29(37)21-18-22(31)20-23(19-21)36-16-7-4-8-17-36/h1,5-6,9-14,18-20H,4,7-8,15-17H2,2H3,(H,33,37)
InChIKeyLPKSTRXWTHUINN-UHFFFAOYSA-N
MW509.59 g/mol
LogP5.87
Rot. Bonds7

About 3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide

3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide (PubChem CID 59553122) has the molecular formula C30H28FN5O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide
PubChem CID59553122
Molecular FormulaC30H28FN5O2
Molecular Weight509.59 g/mol
Exact Mass509.22
IUPAC Name3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide
SMILESC#CCN(C)c1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCCCC4)c3)c3ccccc23)n1
InChIInChI=1S/C30H28FN5O2/c1-3-15-35(2)30-32-14-13-28(34-30)38-27-12-11-26(24-9-5-6-10-25(24)27)33-29(37)21-18-22(31)20-23(19-21)36-16-7-4-8-17-36/h1,5-6,9-14,18-20H,4,7-8,15-17H2,2H3,(H,33,37)
InChIKeyLPKSTRXWTHUINN-UHFFFAOYSA-N
XLogP5.87
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[4-(2-methylsulfanylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-pyrrolidin-1-ylbenzamide
CID 59553205
N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide
CID 59553499
3-fluoro-5-piperidin-1-yl-N-[4-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]benzamide
CID 59553272
ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
CID 59553386
tert-butyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
CID 59553114
carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
CID 159743176
N-[4-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
CID 59660578
N-[4-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
CID 59553103
3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide
CID 59614465
3-fluoro-N-[4-(2-methylsulfonylpyrimidin-4-yl)oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide
CID 59553095
3-fluoro-N-[4-[2-(2-methoxyethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-5-morpholin-4-ylbenzamide
CID 59553354
ethyl 4-[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
CID 59553265

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide?
The IUPAC name of 3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide (CID 59553122) is 3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide?
The canonical SMILES for 3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide is C#CCN(C)c1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCCCC4)c3)c3ccccc23)n1.
What is the InChIKey of 3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide?
The InChIKey is LPKSTRXWTHUINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2/c1-3-15-35(2)30-32-14-13-28(34-30)38-27-12-11-26(24-9-5-6-10-25(24)27)33-29(37)21-18-22(31)20-23(19-21)36-16-7-4-8-17-36/h1,5-6,9-14,18-20H,4,7-8,15-17H2,2H3,(H,33,37).
What are the key properties of 3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide?
3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide has a molecular weight of 509.59 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[2-[methyl(prop-2-ynyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 59553122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).