(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

C30H38N8O2 — CID 157473853

IUPAC(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
SMILESCCNc1nc(Nc2ccc3c(c2)C=NC3)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C30H38N8O2/c1-4-32-28-23(21-34-30(36-28)35-25-14-13-22-19-31-20-24(22)18-25)10-6-5-7-15-33-29(40)26-11-8-17-38(26)27(39)12-9-16-37(2)3/h9,12-14,18,20-21,26H,4-5,7-8,11,15-17,19H2,1-3H3,(H,33,40)(H2,32,34,35,36)/b12-9+/t26-/m0/s1
InChIKeyBVISUYDHZNDMFU-UBWSOHEKSA-N
MW542.69 g/mol
LogP2.94
Rot. Bonds11

About (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

(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 (PubChem CID 157473853) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157473853
Molecular FormulaC30H38N8O2
Molecular Weight542.69 g/mol
Exact Mass542.31
IUPAC Name(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
SMILESCCNc1nc(Nc2ccc3c(c2)C=NC3)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C30H38N8O2/c1-4-32-28-23(21-34-30(36-28)35-25-14-13-22-19-31-20-24(22)18-25)10-6-5-7-15-33-29(40)26-11-8-17-38(26)27(39)12-9-16-37(2)3/h9,12-14,18,20-21,26H,4-5,7-8,11,15-17,19H2,1-3H3,(H,33,40)(H2,32,34,35,36)/b12-9+/t26-/m0/s1
InChIKeyBVISUYDHZNDMFU-UBWSOHEKSA-N
XLogP2.94
TPSA114.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.69
LogP ≤ 52.94
H-Bond Donors ≤ 53
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)-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
(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
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
(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,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
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-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate
CID 90053159
tert-butyl (2S)-2-[5-[2-[(3-fluoro-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
CID 90052976
tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
CID 90053164
tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
CID 90052523

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNc1nc(Nc2ccc3c(c2)C=NC3)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)/C=C/CN(C)C.
What is the InChIKey of (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?
The InChIKey is BVISUYDHZNDMFU-UBWSOHEKSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-4-32-28-23(21-34-30(36-28)35-25-14-13-22-19-31-20-24(22)18-25)10-6-5-7-15-33-29(40)26-11-8-17-38(26)27(39)12-9-16-37(2)3/h9,12-14,18,20-21,26H,4-5,7-8,11,15-17,19H2,1-3H3,(H,33,40)(H2,32,34,35,36)/b12-9+/t26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 542.69 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157473853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).