(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

C30H42N8O5 — CID 123618715

IUPAC(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
SMILESCOCCCNc1nc(Nc2ccnc(OC)c2)ncc1C#CCCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)C=CCN(C)C
InChIInChI=1S/C30H42N8O5/c1-37(2)16-8-11-27(40)38-21-24(39)19-25(38)29(41)33-13-7-5-6-10-22-20-34-30(36-28(22)32-14-9-17-42-3)35-23-12-15-31-26(18-23)43-4/h8,11-12,15,18,20,24-25,39H,5,7,9,13-14,16-17,19,21H2,1-4H3,(H,33,41)(H2,31,32,34,35,36)/t24-,25-/m0/s1
InChIKeyYAQPFMOZPROTKD-DQEYMECFSA-N
MW594.72 g/mol
LogP1.40
Rot. Bonds15

About (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

(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 (PubChem CID 123618715) has the molecular formula C30H42N8O5 and a molecular weight of 594.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123618715
Molecular FormulaC30H42N8O5
Molecular Weight594.72 g/mol
Exact Mass594.33
IUPAC Name(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
SMILESCOCCCNc1nc(Nc2ccnc(OC)c2)ncc1C#CCCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)C=CCN(C)C
InChIInChI=1S/C30H42N8O5/c1-37(2)16-8-11-27(40)38-21-24(39)19-25(38)29(41)33-13-7-5-6-10-22-20-34-30(36-28(22)32-14-9-17-42-3)35-23-12-15-31-26(18-23)43-4/h8,11-12,15,18,20,24-25,39H,5,7,9,13-14,16-17,19,21H2,1-4H3,(H,33,41)(H2,31,32,34,35,36)/t24-,25-/m0/s1
InChIKeyYAQPFMOZPROTKD-DQEYMECFSA-N
XLogP1.40
TPSA154.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
CID 123490766
(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
(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
(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
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-[4-(ethylamino)-2-(1H-isoindol-5-ylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 157473853
(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
(E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(2-methoxyethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 90053499
tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
CID 90052523
(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide
CID 90053536
4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
CID 123479678

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCCNc1nc(Nc2ccnc(OC)c2)ncc1C#CCCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)C=CCN(C)C.
What is the InChIKey of (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?
The InChIKey is YAQPFMOZPROTKD-DQEYMECFSA-N. The full InChI is InChI=1S/C30H42N8O5/c1-37(2)16-8-11-27(40)38-21-24(39)19-25(38)29(41)33-13-7-5-6-10-22-20-34-30(36-28(22)32-14-9-17-42-3)35-23-12-15-31-26(18-23)43-4/h8,11-12,15,18,20,24-25,39H,5,7,9,13-14,16-17,19,21H2,1-4H3,(H,33,41)(H2,31,32,34,35,36)/t24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 594.72 g/mol, XLogP of 1.40, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123618715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).