3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide

C31H32FN11OS — CID 146662551

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2ccc3nc(CCNCCc4nc5c(NCc6ncccc6F)ncnc5s4)[nH]c3c2)N=N1
InChIInChI=1S/C31H32FN11OS/c1-2-3-11-31(42-43-31)12-8-26(44)35-17-20-6-7-22-23(16-20)40-25(39-22)9-14-33-15-10-27-41-28-29(37-19-38-30(28)45-27)36-18-24-21(32)5-4-13-34-24/h1,4-7,13,16,19,33H,3,8-12,14-15,17-18H2,(H,35,44)(H,39,40)(H,36,37,38)
InChIKeyYDYFDOUCPRIQDU-UHFFFAOYSA-N
MW625.74 g/mol
LogP4.46
Rot. Bonds16

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide (PubChem CID 146662551) has the molecular formula C31H32FN11OS and a molecular weight of 625.74 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide
PubChem CID146662551
Molecular FormulaC31H32FN11OS
Molecular Weight625.74 g/mol
Exact Mass625.25
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2ccc3nc(CCNCCc4nc5c(NCc6ncccc6F)ncnc5s4)[nH]c3c2)N=N1
InChIInChI=1S/C31H32FN11OS/c1-2-3-11-31(42-43-31)12-8-26(44)35-17-20-6-7-22-23(16-20)40-25(39-22)9-14-33-15-10-27-41-28-29(37-19-38-30(28)45-27)36-18-24-21(32)5-4-13-34-24/h1,4-7,13,16,19,33H,3,8-12,14-15,17-18H2,(H,35,44)(H,39,40)(H,36,37,38)
InChIKeyYDYFDOUCPRIQDU-UHFFFAOYSA-N
XLogP4.46
TPSA158.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.74
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide with MolForge

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Related Compounds

1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(6-methylpyridin-3-yl)ethanone
CID 117740323
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 71679316
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 71679634
3-[2-(5-bromothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide
CID 11756555
1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 89726193
1-[(2R)-2-methyl-4-[4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrazol-1-ylethanone
CID 89726596
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-quinoxalin-6-ylethanone
CID 124037257
US10894784, Example 105.01
CID 129261880
2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052161
US10894784, Example 104.01
CID 129261738
N-(1H-benzimidazol-2-yl)-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
CID 22019161
2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 78147536

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide (CID 146662551) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide is C#CCCC1(CCC(=O)NCc2ccc3nc(CCNCCc4nc5c(NCc6ncccc6F)ncnc5s4)[nH]c3c2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide?
The InChIKey is YDYFDOUCPRIQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN11OS/c1-2-3-11-31(42-43-31)12-8-26(44)35-17-20-6-7-22-23(16-20)40-25(39-22)9-14-33-15-10-27-41-28-29(37-19-38-30(28)45-27)36-18-24-21(32)5-4-13-34-24/h1,4-7,13,16,19,33H,3,8-12,14-15,17-18H2,(H,35,44)(H,39,40)(H,36,37,38).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide has a molecular weight of 625.74 g/mol, XLogP of 4.46, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide is sourced from PubChem (CID 146662551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).