(2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide

C26H34FN5O — CID 157206973

IUPAC(2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1C#C[C@@H]1CCC[C@H](NC(=O)[C@H](C)CC)C1
InChIInChI=1S/C26H34FN5O/c1-4-14-28-24-20(17-29-26(32-24)31-23-11-7-9-21(27)16-23)13-12-19-8-6-10-22(15-19)30-25(33)18(3)5-2/h7,9,11,16-19,22H,4-6,8,10,14-15H2,1-3H3,(H,30,33)(H2,28,29,31,32)/t18-,19+,22+/m1/s1
InChIKeyHCRISHBCHONHMO-DXIQSLLYSA-N
MW451.59 g/mol
LogP5.25
Rot. Bonds8

About (2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide

(2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide (PubChem CID 157206973) has the molecular formula C26H34FN5O and a molecular weight of 451.59 g/mol. Its IUPAC name is (2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide
PubChem CID157206973
Molecular FormulaC26H34FN5O
Molecular Weight451.59 g/mol
Exact Mass451.27
IUPAC Name(2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1C#C[C@@H]1CCC[C@H](NC(=O)[C@H](C)CC)C1
InChIInChI=1S/C26H34FN5O/c1-4-14-28-24-20(17-29-26(32-24)31-23-11-7-9-21(27)16-23)13-12-19-8-6-10-22(15-19)30-25(33)18(3)5-2/h7,9,11,16-19,22H,4-6,8,10,14-15H2,1-3H3,(H,30,33)(H2,28,29,31,32)/t18-,19+,22+/m1/s1
InChIKeyHCRISHBCHONHMO-DXIQSLLYSA-N
XLogP5.25
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
CID 90052472
(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide
CID 90052351
diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate
CID 90052124
2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride
CID 90052201
(2S,3Z)-3-ethylidene-N-[3-[2-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-N',2-dimethylbutanediamide
CID 140666478
N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225307
(E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide
CID 156766422
(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide
CID 90053405
N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide
CID 90053447
(E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide
CID 148616474
5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine
CID 90052649
tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90053504

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide (CID 157206973) is (2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide is CCCNc1nc(Nc2cccc(F)c2)ncc1C#C[C@@H]1CCC[C@H](NC(=O)[C@H](C)CC)C1.
What is the InChIKey of (2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide?
The InChIKey is HCRISHBCHONHMO-DXIQSLLYSA-N. The full InChI is InChI=1S/C26H34FN5O/c1-4-14-28-24-20(17-29-26(32-24)31-23-11-7-9-21(27)16-23)13-12-19-8-6-10-22(15-19)30-25(33)18(3)5-2/h7,9,11,16-19,22H,4-6,8,10,14-15H2,1-3H3,(H,30,33)(H2,28,29,31,32)/t18-,19+,22+/m1/s1.
What are the key properties of (2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide?
(2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide has a molecular weight of 451.59 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide is sourced from PubChem (CID 157206973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).