tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C37H43FN8O4S — CID 142484501

IUPACtert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1ccc(CNc2nccc(Sc3nn(Cc4ccc(OC)cc4)c4nc(N5CCC(C)(NC(=O)OC(C)(C)C)CC5)cnc34)c2F)cc1
InChIInChI=1S/C37H43FN8O4S/c1-36(2,3)50-35(47)43-37(4)16-19-45(20-17-37)29-22-40-31-33(42-29)46(23-25-9-13-27(49-6)14-10-25)44-34(31)51-28-15-18-39-32(30(28)38)41-21-24-7-11-26(48-5)12-8-24/h7-15,18,22H,16-17,19-21,23H2,1-6H3,(H,39,41)(H,43,47)
InChIKeyUOEAHCTWZUQFFQ-UHFFFAOYSA-N
MW714.87 g/mol
LogP7.07
Rot. Bonds11

About tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 142484501) has the molecular formula C37H43FN8O4S and a molecular weight of 714.87 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID142484501
Molecular FormulaC37H43FN8O4S
Molecular Weight714.87 g/mol
Exact Mass714.31
IUPAC Nametert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1ccc(CNc2nccc(Sc3nn(Cc4ccc(OC)cc4)c4nc(N5CCC(C)(NC(=O)OC(C)(C)C)CC5)cnc34)c2F)cc1
InChIInChI=1S/C37H43FN8O4S/c1-36(2,3)50-35(47)43-37(4)16-19-45(20-17-37)29-22-40-31-33(42-29)46(23-25-9-13-27(49-6)14-10-25)44-34(31)51-28-15-18-39-32(30(28)38)41-21-24-7-11-26(48-5)12-8-24/h7-15,18,22H,16-17,19-21,23H2,1-6H3,(H,39,41)(H,43,47)
InChIKeyUOEAHCTWZUQFFQ-UHFFFAOYSA-N
XLogP7.07
TPSA128.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 142484501) is tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is COc1ccc(CNc2nccc(Sc3nn(Cc4ccc(OC)cc4)c4nc(N5CCC(C)(NC(=O)OC(C)(C)C)CC5)cnc34)c2F)cc1.
What is the InChIKey of tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is UOEAHCTWZUQFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN8O4S/c1-36(2,3)50-35(47)43-37(4)16-19-45(20-17-37)29-22-40-31-33(42-29)46(23-25-9-13-27(49-6)14-10-25)44-34(31)51-28-15-18-39-32(30(28)38)41-21-24-7-11-26(48-5)12-8-24/h7-15,18,22H,16-17,19-21,23H2,1-6H3,(H,39,41)(H,43,47).
What are the key properties of tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 714.87 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 142484501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).