CID 89198417

C17H18BN7O2 — CID 89198417

IUPAC—
SMILES[B]c1cnc(Nc2cc(N)cc(C(=O)OC)c2)nc1NCCc1cnc[nH]1
InChIInChI=1S/C17H18BN7O2/c1-27-16(26)10-4-11(19)6-13(5-10)24-17-22-8-14(18)15(25-17)21-3-2-12-7-20-9-23-12/h4-9H,2-3,19H2,1H3,(H,20,23)(H2,21,22,24,25)
InChIKeyDPEYAFKSDYZYBW-UHFFFAOYSA-N
MW363.19 g/mol
LogP0.76
Rot. Bonds7

About CID 89198417

CID 89198417 (PubChem CID 89198417) has the molecular formula C17H18BN7O2 and a molecular weight of 363.19 g/mol.

Molecular Properties

Compound NameCID 89198417
PubChem CID89198417
Molecular FormulaC17H18BN7O2
Molecular Weight363.19 g/mol
Exact Mass363.16
IUPAC Name—
SMILES[B]c1cnc(Nc2cc(N)cc(C(=O)OC)c2)nc1NCCc1cnc[nH]1
InChIInChI=1S/C17H18BN7O2/c1-27-16(26)10-4-11(19)6-13(5-10)24-17-22-8-14(18)15(25-17)21-3-2-12-7-20-9-23-12/h4-9H,2-3,19H2,1H3,(H,20,23)(H2,21,22,24,25)
InChIKeyDPEYAFKSDYZYBW-UHFFFAOYSA-N
XLogP0.76
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 89198453
CID 89198453
CID 89198507
CID 89198507
2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine
CID 10003454
methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate
CID 68820359
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
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide
CID 59353216
1-[3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]phenyl]-3-(2-piperidin-1-ylethyl)urea
CID 142900468
3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine
CID 80734583
ethyl N-[[4-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 91542330
dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547619
ethyl 5-[2-(1H-imidazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 65232051

Frequently Asked Questions

What is the IUPAC name of CID 89198417?
The IUPAC name of CID 89198417 (CID 89198417) is not available.
What is the SMILES notation for CID 89198417?
The canonical SMILES for CID 89198417 is [B]c1cnc(Nc2cc(N)cc(C(=O)OC)c2)nc1NCCc1cnc[nH]1.
What is the InChIKey of CID 89198417?
The InChIKey is DPEYAFKSDYZYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BN7O2/c1-27-16(26)10-4-11(19)6-13(5-10)24-17-22-8-14(18)15(25-17)21-3-2-12-7-20-9-23-12/h4-9H,2-3,19H2,1H3,(H,20,23)(H2,21,22,24,25).
What are the key properties of CID 89198417?
CID 89198417 has a molecular weight of 363.19 g/mol, XLogP of 0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89198417 is sourced from PubChem (CID 89198417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).