CID 89057786

C16H18BN7 — CID 89057786

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(N[C@H]3CCNC3)nc12
InChIInChI=1S/C16H18BN7/c17-13-10-21-24-15(20-8-11-2-1-4-18-7-11)6-14(23-16(13)24)22-12-3-5-19-9-12/h1-2,4,6-7,10,12,19-20H,3,5,8-9H2,(H,22,23)/t12-/m0/s1
InChIKeyFUVQQVWFCWSVIS-LBPRGKRZSA-N
MW319.18 g/mol
LogP0.30
Rot. Bonds5

About CID 89057786

CID 89057786 (PubChem CID 89057786) has the molecular formula C16H18BN7 and a molecular weight of 319.18 g/mol.

Molecular Properties

Compound NameCID 89057786
PubChem CID89057786
Molecular FormulaC16H18BN7
Molecular Weight319.18 g/mol
Exact Mass319.17
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(N[C@H]3CCNC3)nc12
InChIInChI=1S/C16H18BN7/c17-13-10-21-24-15(20-8-11-2-1-4-18-7-11)6-14(23-16(13)24)22-12-3-5-19-9-12/h1-2,4,6-7,10,12,19-20H,3,5,8-9H2,(H,22,23)/t12-/m0/s1
InChIKeyFUVQQVWFCWSVIS-LBPRGKRZSA-N
XLogP0.30
TPSA79.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 89058061
CID 89058061
CID 89056181
CID 89056181
3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 21067210
CID 89056168
CID 89056168
CID 89056124
CID 89056124
CID 89023491
CID 89023491
CID 89055697
CID 89055697
CID 88986711
CID 88986711
CID 163608231
CID 163608231

Frequently Asked Questions

What is the IUPAC name of CID 89057786?
The IUPAC name of CID 89057786 (CID 89057786) is not available.
What is the SMILES notation for CID 89057786?
The canonical SMILES for CID 89057786 is [B]c1cnn2c(NCc3cccnc3)cc(N[C@H]3CCNC3)nc12.
What is the InChIKey of CID 89057786?
The InChIKey is FUVQQVWFCWSVIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18BN7/c17-13-10-21-24-15(20-8-11-2-1-4-18-7-11)6-14(23-16(13)24)22-12-3-5-19-9-12/h1-2,4,6-7,10,12,19-20H,3,5,8-9H2,(H,22,23)/t12-/m0/s1.
What are the key properties of CID 89057786?
CID 89057786 has a molecular weight of 319.18 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89057786 is sourced from PubChem (CID 89057786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).