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]propanamide

C30H30FN11OS — CID 146662434

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]propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc3nc(CCNCCc4nc5c(NCc6ncccc6F)ncnc5s4)[nH]c3c2)N=N1
InChIInChI=1S/C30H30FN11OS/c1-2-3-11-30(41-42-30)12-8-25(43)37-19-6-7-21-22(16-19)39-24(38-21)9-14-32-15-10-26-40-27-28(35-18-36-29(27)44-26)34-17-23-20(31)5-4-13-33-23/h1,4-7,13,16,18,32H,3,8-12,14-15,17H2,(H,37,43)(H,38,39)(H,34,35,36)
InChIKeyXEJMVKUCVCIZNX-UHFFFAOYSA-N
MW611.71 g/mol
LogP4.78
Rot. Bonds15

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]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]propanamide (PubChem CID 146662434) has the molecular formula C30H30FN11OS and a molecular weight of 611.71 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]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]propanamide
PubChem CID146662434
Molecular FormulaC30H30FN11OS
Molecular Weight611.71 g/mol
Exact Mass611.23
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]propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc3nc(CCNCCc4nc5c(NCc6ncccc6F)ncnc5s4)[nH]c3c2)N=N1
InChIInChI=1S/C30H30FN11OS/c1-2-3-11-30(41-42-30)12-8-25(43)37-19-6-7-21-22(16-19)39-24(38-21)9-14-32-15-10-26-40-27-28(35-18-36-29(27)44-26)34-17-23-20(31)5-4-13-33-23/h1,4-7,13,16,18,32H,3,8-12,14-15,17H2,(H,37,43)(H,38,39)(H,34,35,36)
InChIKeyXEJMVKUCVCIZNX-UHFFFAOYSA-N
XLogP4.78
TPSA158.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 54.78
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'}

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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]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]propanamide (CID 146662434) 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]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]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]propanamide is C#CCCC1(CCC(=O)Nc2ccc3nc(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]propanamide?
The InChIKey is XEJMVKUCVCIZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN11OS/c1-2-3-11-30(41-42-30)12-8-25(43)37-19-6-7-21-22(16-19)39-24(38-21)9-14-32-15-10-26-40-27-28(35-18-36-29(27)44-26)34-17-23-20(31)5-4-13-33-23/h1,4-7,13,16,18,32H,3,8-12,14-15,17H2,(H,37,43)(H,38,39)(H,34,35,36).
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]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]propanamide has a molecular weight of 611.71 g/mol, XLogP of 4.78, 15 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]propanamide is sourced from PubChem (CID 146662434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).