2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate

C55H58F2N16O2S2 — CID 159764945

IUPAC2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2nc3ccccc3[nH]2)CCCC1Cc1nc2c(NCc3ncccc3F)ncnc2s1.Fc1cccnc1CNc1ncnc2sc(CC3CCCC(Cc4nc5ccccc5[nH]4)N3)nc12
InChIInChI=1S/C30H33FN8O2S.C25H25FN8S/c1-30(2,3)41-29(40)39-18(14-24-36-21-11-4-5-12-22(21)37-24)8-6-9-19(39)15-25-38-26-27(34-17-35-28(26)42-25)33-16-23-20(31)10-7-13-32-23;26-17-7-4-10-27-20(17)13-28-24-23-25(30-14-29-24)35-22(34-23)12-16-6-3-5-15(31-16)11-21-32-18-8-1-2-9-19(18)33-21/h4-5,7,10-13,17-19H,6,8-9,14-16H2,1-3H3,(H,36,37)(H,33,34,35);1-2,4,7-10,14-16,31H,3,5-6,11-13H2,(H,32,33)(H,28,29,30)
InChIKeyNFJLIIDJLAJZPQ-UHFFFAOYSA-N
MW1077.31 g/mol
LogP10.46
Rot. Bonds14

About 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate

2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 159764945) has the molecular formula C55H58F2N16O2S2 and a molecular weight of 1077.31 g/mol. Its IUPAC name is 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
PubChem CID159764945
Molecular FormulaC55H58F2N16O2S2
Molecular Weight1077.31 g/mol
Exact Mass1076.43
IUPAC Name2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2nc3ccccc3[nH]2)CCCC1Cc1nc2c(NCc3ncccc3F)ncnc2s1.Fc1cccnc1CNc1ncnc2sc(CC3CCCC(Cc4nc5ccccc5[nH]4)N3)nc12
InChIInChI=1S/C30H33FN8O2S.C25H25FN8S/c1-30(2,3)41-29(40)39-18(14-24-36-21-11-4-5-12-22(21)37-24)8-6-9-19(39)15-25-38-26-27(34-17-35-28(26)42-25)33-16-23-20(31)10-7-13-32-23;26-17-7-4-10-27-20(17)13-28-24-23-25(30-14-29-24)35-22(34-23)12-16-6-3-5-15(31-16)11-21-32-18-8-1-2-9-19(18)33-21/h4-5,7,10-13,17-19H,6,8-9,14-16H2,1-3H3,(H,36,37)(H,33,34,35);1-2,4,7-10,14-16,31H,3,5-6,11-13H2,(H,32,33)(H,28,29,30)
InChIKeyNFJLIIDJLAJZPQ-UHFFFAOYSA-N
XLogP10.46
TPSA226.11 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.31
LogP ≤ 510.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate 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

tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate
CID 146662373
tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
CID 146662383
tert-butyl N-[1-(1H-benzimidazol-2-yl)propan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
CID 146662401
tert-butyl N-[2-(1H-benzimidazol-2-yl)propyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
CID 146662407
tert-butyl N-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
CID 146662412
Tert-butyl 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
CID 146662418
tert-butyl N-[4-(2-aminoanilino)-4-oxobutan-2-yl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
CID 146662470
tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
CID 146662625
2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 146662627
[(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid
CID 146662659
2-(1H-benzimidazol-2-yl)propyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
CID 146662661
2-(1H-benzimidazol-2-yl)propyl-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid
CID 146662662

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate (CID 159764945) is 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C(Cc2nc3ccccc3[nH]2)CCCC1Cc1nc2c(NCc3ncccc3F)ncnc2s1.Fc1cccnc1CNc1ncnc2sc(CC3CCCC(Cc4nc5ccccc5[nH]4)N3)nc12.
What is the InChIKey of 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is NFJLIIDJLAJZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O2S.C25H25FN8S/c1-30(2,3)41-29(40)39-18(14-24-36-21-11-4-5-12-22(21)37-24)8-6-9-19(39)15-25-38-26-27(34-17-35-28(26)42-25)33-16-23-20(31)10-7-13-32-23;26-17-7-4-10-27-20(17)13-28-24-23-25(30-14-29-24)35-22(34-23)12-16-6-3-5-15(31-16)11-21-32-18-8-1-2-9-19(18)33-21/h4-5,7,10-13,17-19H,6,8-9,14-16H2,1-3H3,(H,36,37)(H,33,34,35);1-2,4,7-10,14-16,31H,3,5-6,11-13H2,(H,32,33)(H,28,29,30).
What are the key properties of 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?
2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1077.31 g/mol, XLogP of 10.46, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl 2-(1H-benzimidazol-2-ylmethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 159764945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).