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BNWSCWADNUZCMI-UHFFFAOYSA-N

C40H46N8O3 — CID 131746459

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[1-[4-[5-[3-[4-[acetyl(methyl)amino]piperidin-1-yl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(=O)N(C)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c2)CC1
InChIInChI=1S/C40H46N8O3/c1-26(49)46(5)29-18-23-47(24-19-29)31-10-6-9-27(25-31)33-16-17-34-37(43-33)48(36(44-34)32-11-7-22-42-35(32)41)30-14-12-28(13-15-30)40(20-8-21-40)45-38(50)51-39(2,3)4/h6-7,9-17,22,25,29H,8,18-21,23-24H2,1-5H3,(H2,41,42)(H,45,50)
InChIKeyBNWSCWADNUZCMI-UHFFFAOYSA-N
MW686.86 g/mol
LogP7.08
Rot. Bonds7

About BNWSCWADNUZCMI-UHFFFAOYSA-N

BNWSCWADNUZCMI-UHFFFAOYSA-N (PubChem CID 131746459) has the molecular formula C40H46N8O3 and a molecular weight of 686.86 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-[3-[4-[acetyl(methyl)amino]piperidin-1-yl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound NameBNWSCWADNUZCMI-UHFFFAOYSA-N
PubChem CID131746459
Molecular FormulaC40H46N8O3
Molecular Weight686.86 g/mol
Exact Mass686.37
IUPAC Nametert-butyl N-[1-[4-[5-[3-[4-[acetyl(methyl)amino]piperidin-1-yl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(=O)N(C)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c2)CC1
InChIInChI=1S/C40H46N8O3/c1-26(49)46(5)29-18-23-47(24-19-29)31-10-6-9-27(25-31)33-16-17-34-37(43-33)48(36(44-34)32-11-7-22-42-35(32)41)30-14-12-28(13-15-30)40(20-8-21-40)45-38(50)51-39(2,3)4/h6-7,9-17,22,25,29H,8,18-21,23-24H2,1-5H3,(H2,41,42)(H,45,50)
InChIKeyBNWSCWADNUZCMI-UHFFFAOYSA-N
XLogP7.08
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of BNWSCWADNUZCMI-UHFFFAOYSA-N?
The IUPAC name of BNWSCWADNUZCMI-UHFFFAOYSA-N (CID 131746459) is tert-butyl N-[1-[4-[5-[3-[4-[acetyl(methyl)amino]piperidin-1-yl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for BNWSCWADNUZCMI-UHFFFAOYSA-N?
The canonical SMILES for BNWSCWADNUZCMI-UHFFFAOYSA-N is CC(=O)N(C)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c2)CC1.
What is the InChIKey of BNWSCWADNUZCMI-UHFFFAOYSA-N?
The InChIKey is BNWSCWADNUZCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N8O3/c1-26(49)46(5)29-18-23-47(24-19-29)31-10-6-9-27(25-31)33-16-17-34-37(43-33)48(36(44-34)32-11-7-22-42-35(32)41)30-14-12-28(13-15-30)40(20-8-21-40)45-38(50)51-39(2,3)4/h6-7,9-17,22,25,29H,8,18-21,23-24H2,1-5H3,(H2,41,42)(H,45,50).
What are the key properties of BNWSCWADNUZCMI-UHFFFAOYSA-N?
BNWSCWADNUZCMI-UHFFFAOYSA-N has a molecular weight of 686.86 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for BNWSCWADNUZCMI-UHFFFAOYSA-N is sourced from PubChem (CID 131746459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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