2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide

C47H61BN10O2 — CID 174117543

IUPAC2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide
SMILESC/B=C(/N=C(\CCC)C(=O)NCc1ccc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=C(C)C)cc5)CC4)cn3)ncn2)cc1C)C(C)(C)C
InChIInChI=1S/C47H61BN10O2/c1-9-10-39(53-46(48-8)47(5,6)7)45(60)50-29-36-14-13-35(27-33(36)4)40-28-42(52-31-51-40)54-41-18-17-38(30-49-41)57-25-23-56(24-26-57)21-19-34-11-15-37(16-12-34)58-22-20-43(59)55-44(58)32(2)3/h11-18,27-28,30-31H,9-10,19-26,29H2,1-8H3,(H,50,60)(H,55,59)(H,49,51,52,54)/b53-39+
InChIKeyMAGKDQXBHOZOIO-HHHXBXCTSA-N
MW808.88 g/mol
LogP7.32
Rot. Bonds14

About 2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide

2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide (PubChem CID 174117543) has the molecular formula C47H61BN10O2 and a molecular weight of 808.88 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide
PubChem CID174117543
Molecular FormulaC47H61BN10O2
Molecular Weight808.88 g/mol
Exact Mass808.51
IUPAC Name2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide
SMILESC/B=C(/N=C(\CCC)C(=O)NCc1ccc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=C(C)C)cc5)CC4)cn3)ncn2)cc1C)C(C)(C)C
InChIInChI=1S/C47H61BN10O2/c1-9-10-39(53-46(48-8)47(5,6)7)45(60)50-29-36-14-13-35(27-33(36)4)40-28-42(52-31-51-40)54-41-18-17-38(30-49-41)57-25-23-56(24-26-57)21-19-34-11-15-37(16-12-34)58-22-20-43(59)55-44(58)32(2)3/h11-18,27-28,30-31H,9-10,19-26,29H2,1-8H3,(H,50,60)(H,55,59)(H,49,51,52,54)/b53-39+
InChIKeyMAGKDQXBHOZOIO-HHHXBXCTSA-N
XLogP7.32
TPSA130.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.88
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide?
The IUPAC name of 2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide (CID 174117543) is 2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide.
What is the SMILES notation for 2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide?
The canonical SMILES for 2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide is C/B=C(/N=C(\CCC)C(=O)NCc1ccc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=C(C)C)cc5)CC4)cn3)ncn2)cc1C)C(C)(C)C.
What is the InChIKey of 2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide?
The InChIKey is MAGKDQXBHOZOIO-HHHXBXCTSA-N. The full InChI is InChI=1S/C47H61BN10O2/c1-9-10-39(53-46(48-8)47(5,6)7)45(60)50-29-36-14-13-35(27-33(36)4)40-28-42(52-31-51-40)54-41-18-17-38(30-49-41)57-25-23-56(24-26-57)21-19-34-11-15-37(16-12-34)58-22-20-43(59)55-44(58)32(2)3/h11-18,27-28,30-31H,9-10,19-26,29H2,1-8H3,(H,50,60)(H,55,59)(H,49,51,52,54)/b53-39+.
What are the key properties of 2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide?
2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide has a molecular weight of 808.88 g/mol, XLogP of 7.32, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1-methylboranylidenepropyl)imino-N-[[2-methyl-4-[6-[[5-[4-[2-[4-(4-oxo-2-propan-2-ylidene-1,3-diazinan-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]pentanamide is sourced from PubChem (CID 174117543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).