(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide

C27H34FN7O3 — CID 90052404

IUPAC(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCNc1nc(Nc2ccc(F)cc2)ncc1C#CCCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C27H34FN7O3/c1-29-25-19(17-31-27(33-25)32-21-12-10-20(28)11-13-21)8-5-4-6-14-30-26(38)23-16-22(36)18-35(23)24(37)9-7-15-34(2)3/h7,9-13,17,22-23,36H,4,6,14-16,18H2,1-3H3,(H,30,38)(H2,29,31,32,33)/b9-7+/t22-,23-/m0/s1
InChIKeyKYJJBOKXEYZXTO-DXVFKNEASA-N
MW523.61 g/mol
LogP1.73
Rot. Bonds10

About (2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 90052404) has the molecular formula C27H34FN7O3 and a molecular weight of 523.61 g/mol. Its IUPAC name is (2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID90052404
Molecular FormulaC27H34FN7O3
Molecular Weight523.61 g/mol
Exact Mass523.27
IUPAC Name(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCNc1nc(Nc2ccc(F)cc2)ncc1C#CCCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C27H34FN7O3/c1-29-25-19(17-31-27(33-25)32-21-12-10-20(28)11-13-21)8-5-4-6-14-30-26(38)23-16-22(36)18-35(23)24(37)9-7-15-34(2)3/h7,9-13,17,22-23,36H,4,6,14-16,18H2,1-3H3,(H,30,38)(H2,29,31,32,33)/b9-7+/t22-,23-/m0/s1
InChIKeyKYJJBOKXEYZXTO-DXVFKNEASA-N
XLogP1.73
TPSA122.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(2S,4S)-1-[4-(dimethylamino)but-2-enoyl]-4-hydroxy-N-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 123618715
(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 90053232
(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-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(4-fluoroanilino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 123327666
(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[4-(ethylamino)-2-(1H-isoindol-5-ylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 157473853
tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 90051899
(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 90052837
N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 123660643
tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
CID 90052858
ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate
CID 123780617
(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[[3-methoxy-1-(2-methoxyethyl)indazol-6-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 90052486
4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
CID 123607883

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide (CID 90052404) is (2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide is CNc1nc(Nc2ccc(F)cc2)ncc1C#CCCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)/C=C/CN(C)C.
What is the InChIKey of (2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is KYJJBOKXEYZXTO-DXVFKNEASA-N. The full InChI is InChI=1S/C27H34FN7O3/c1-29-25-19(17-31-27(33-25)32-21-12-10-20(28)11-13-21)8-5-4-6-14-30-26(38)23-16-22(36)18-35(23)24(37)9-7-15-34(2)3/h7,9-13,17,22-23,36H,4,6,14-16,18H2,1-3H3,(H,30,38)(H2,29,31,32,33)/b9-7+/t22-,23-/m0/s1.
What are the key properties of (2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 1.73, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 90052404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).