CID 89198453

C15H16BN7 — CID 89198453

IUPAC—
SMILES[B]c1cnc(Nc2cccc(N)c2)nc1NCCc1cnc[nH]1
InChIInChI=1S/C15H16BN7/c16-13-8-20-15(22-11-3-1-2-10(17)6-11)23-14(13)19-5-4-12-7-18-9-21-12/h1-3,6-9H,4-5,17H2,(H,18,21)(H2,19,20,22,23)
InChIKeyDLOAGSPQLLIPDX-UHFFFAOYSA-N
MW305.15 g/mol
LogP0.97
Rot. Bonds6

About CID 89198453

CID 89198453 (PubChem CID 89198453) has the molecular formula C15H16BN7 and a molecular weight of 305.15 g/mol.

Molecular Properties

Compound NameCID 89198453
PubChem CID89198453
Molecular FormulaC15H16BN7
Molecular Weight305.15 g/mol
Exact Mass305.16
IUPAC Name—
SMILES[B]c1cnc(Nc2cccc(N)c2)nc1NCCc1cnc[nH]1
InChIInChI=1S/C15H16BN7/c16-13-8-20-15(22-11-3-1-2-10(17)6-11)23-14(13)19-5-4-12-7-18-9-21-12/h1-3,6-9H,4-5,17H2,(H,18,21)(H2,19,20,22,23)
InChIKeyDLOAGSPQLLIPDX-UHFFFAOYSA-N
XLogP0.97
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 89198507
CID 89198507
CID 89198417
CID 89198417
N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 10364570
5-ethyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-phenylpyrimidine-2,4-diamine
CID 141089686
2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine
CID 10003454
1-[3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]phenyl]-3-(2-piperidin-1-ylethyl)urea
CID 142900468
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide
CID 59353216
[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol
CID 142900396
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
6-chloro-2-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2,3-diamine
CID 115474252
N-[3-[[2-(3-aminoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 68622276
4-[2-[[4-anilino-6-[4-[[[4-(3-anilinoanilino)-6-[2-(1H-imidazol-5-yl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 11457058

Frequently Asked Questions

What is the IUPAC name of CID 89198453?
The IUPAC name of CID 89198453 (CID 89198453) is not available.
What is the SMILES notation for CID 89198453?
The canonical SMILES for CID 89198453 is [B]c1cnc(Nc2cccc(N)c2)nc1NCCc1cnc[nH]1.
What is the InChIKey of CID 89198453?
The InChIKey is DLOAGSPQLLIPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BN7/c16-13-8-20-15(22-11-3-1-2-10(17)6-11)23-14(13)19-5-4-12-7-18-9-21-12/h1-3,6-9H,4-5,17H2,(H,18,21)(H2,19,20,22,23).
What are the key properties of CID 89198453?
CID 89198453 has a molecular weight of 305.15 g/mol, XLogP of 0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89198453 is sourced from PubChem (CID 89198453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).