CID 89056038

C21H27BN6S — CID 89056038

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(CCCSC)CC3)nc12
InChIInChI=1S/C21H27BN6S/c1-29-11-3-8-27-9-5-17(6-10-27)19-12-20(24-14-16-4-2-7-23-13-16)28-21(26-19)18(22)15-25-28/h2,4,7,12-13,15,17,24H,3,5-6,8-11,14H2,1H3
InChIKeyUSTMWHQDMPFRLS-UHFFFAOYSA-N
MW406.37 g/mol
LogP2.46
Rot. Bonds8

About CID 89056038

CID 89056038 (PubChem CID 89056038) has the molecular formula C21H27BN6S and a molecular weight of 406.37 g/mol.

Molecular Properties

Compound NameCID 89056038
PubChem CID89056038
Molecular FormulaC21H27BN6S
Molecular Weight406.37 g/mol
Exact Mass406.21
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(CCCSC)CC3)nc12
InChIInChI=1S/C21H27BN6S/c1-29-11-3-8-27-9-5-17(6-10-27)19-12-20(24-14-16-4-2-7-23-13-16)28-21(26-19)18(22)15-25-28/h2,4,7,12-13,15,17,24H,3,5-6,8-11,14H2,1H3
InChIKeyUSTMWHQDMPFRLS-UHFFFAOYSA-N
XLogP2.46
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 89023533
CID 89056123
CID 89056123
CID 88986711
CID 88986711
CID 89333689
CID 89333689
CID 89055919
CID 89055919
CID 89055697
CID 89055697
3-bromo-5-(1-methylsulfanylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142870415
3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066491
CID 89055425
CID 89055425
CID 89055298
CID 89055298
CID 89056168
CID 89056168
CID 89380013
CID 89380013

Frequently Asked Questions

What is the IUPAC name of CID 89056038?
The IUPAC name of CID 89056038 (CID 89056038) is not available.
What is the SMILES notation for CID 89056038?
The canonical SMILES for CID 89056038 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(CCCSC)CC3)nc12.
What is the InChIKey of CID 89056038?
The InChIKey is USTMWHQDMPFRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BN6S/c1-29-11-3-8-27-9-5-17(6-10-27)19-12-20(24-14-16-4-2-7-23-13-16)28-21(26-19)18(22)15-25-28/h2,4,7,12-13,15,17,24H,3,5-6,8-11,14H2,1H3.
What are the key properties of CID 89056038?
CID 89056038 has a molecular weight of 406.37 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89056038 is sourced from PubChem (CID 89056038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).