CID 123634057

C29H31BN7O+ — CID 123634057

IUPAC—
SMILES[B][n+]1cccc(-c2ccnc(Nc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)c1
InChIInChI=1S/C29H31BN7O/c1-21-5-10-25(18-27(21)34-29-31-12-11-26(33-29)24-4-3-13-37(30)20-24)32-28(38)23-8-6-22(7-9-23)19-36-16-14-35(2)15-17-36/h3-13,18,20H,14-17,19H2,1-2H3,(H,32,38)(H,31,33,34)/q+1
InChIKeyDUIXPORWVVSFSQ-UHFFFAOYSA-N
MW504.43 g/mol
LogP3.41
Rot. Bonds7

About CID 123634057

CID 123634057 (PubChem CID 123634057) has the molecular formula C29H31BN7O+ and a molecular weight of 504.43 g/mol.

Molecular Properties

Compound NameCID 123634057
PubChem CID123634057
Molecular FormulaC29H31BN7O+
Molecular Weight504.43 g/mol
Exact Mass504.27
IUPAC Name—
SMILES[B][n+]1cccc(-c2ccnc(Nc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)c1
InChIInChI=1S/C29H31BN7O/c1-21-5-10-25(18-27(21)34-29-31-12-11-26(33-29)24-4-3-13-37(30)20-24)32-28(38)23-8-6-22(7-9-23)19-36-16-14-35(2)15-17-36/h3-13,18,20H,14-17,19H2,1-2H3,(H,32,38)(H,31,33,34)/q+1
InChIKeyDUIXPORWVVSFSQ-UHFFFAOYSA-N
XLogP3.41
TPSA77.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
methanesulfonic acid;4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 86595339
guanidine;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride
CID 173080648
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;naphthalene-1,5-disulfonic acid
CID 11366281
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;phenyl acetate
CID 68906377
N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;propane;bis(N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)
CID 161040635
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-oxidopiperidin-1-ium
CID 155885551
methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 10188302
N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 134159846
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 174906295
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide
CID 44816728

Frequently Asked Questions

What is the IUPAC name of CID 123634057?
The IUPAC name of CID 123634057 (CID 123634057) is not available.
What is the SMILES notation for CID 123634057?
The canonical SMILES for CID 123634057 is [B][n+]1cccc(-c2ccnc(Nc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)c1.
What is the InChIKey of CID 123634057?
The InChIKey is DUIXPORWVVSFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BN7O/c1-21-5-10-25(18-27(21)34-29-31-12-11-26(33-29)24-4-3-13-37(30)20-24)32-28(38)23-8-6-22(7-9-23)19-36-16-14-35(2)15-17-36/h3-13,18,20H,14-17,19H2,1-2H3,(H,32,38)(H,31,33,34)/q+1.
What are the key properties of CID 123634057?
CID 123634057 has a molecular weight of 504.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123634057 is sourced from PubChem (CID 123634057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).