CID 161026737

C38H74B2N6S2 — CID 161026737

IUPAC—
SMILESC.C.CC.CC.CC.CC.C[B]C.C[B]C.Cc1nc(N2CCCCC2)c2sccc2n1.Cc1nc(N2CCCCC2)c2sccc2n1
InChIInChI=1S/2C12H15N3S.2C2H6B.4C2H6.2CH4/c2*1-9-13-10-5-8-16-11(10)12(14-9)15-6-3-2-4-7-15;2*1-3-2;4*1-2;;/h2*5,8H,2-4,6-7H2,1H3;2*1-2H3;4*1-2H3;2*1H4
InChIKeyDTTGRBOXUFSNFX-UHFFFAOYSA-N
MW700.81 g/mol
LogP12.93
Rot. Bonds2

About CID 161026737

CID 161026737 (PubChem CID 161026737) has the molecular formula C38H74B2N6S2 and a molecular weight of 700.81 g/mol.

Molecular Properties

Compound NameCID 161026737
PubChem CID161026737
Molecular FormulaC38H74B2N6S2
Molecular Weight700.81 g/mol
Exact Mass700.56
IUPAC Name—
SMILESC.C.CC.CC.CC.CC.C[B]C.C[B]C.Cc1nc(N2CCCCC2)c2sccc2n1.Cc1nc(N2CCCCC2)c2sccc2n1
InChIInChI=1S/2C12H15N3S.2C2H6B.4C2H6.2CH4/c2*1-9-13-10-5-8-16-11(10)12(14-9)15-6-3-2-4-7-15;2*1-3-2;4*1-2;;/h2*5,8H,2-4,6-7H2,1H3;2*1-2H3;4*1-2H3;2*1H4
InChIKeyDTTGRBOXUFSNFX-UHFFFAOYSA-N
XLogP12.93
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.81
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine
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2-phenyl-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidine
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2-methyl-4-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]thieno[3,2-d]pyrimidine
CID 97124550
(3aS,6aS)-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 163309388
4-(azepan-1-yl)-2-methylquinazoline chloride
CID 53351740
4-(1,4-oxazepan-4-yl)thieno[3,2-d]pyrimidin-2-amine
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7-piperidin-1-ylthieno[2,3-c]pyridine
CID 174188169
2-chloro-4-thiomorpholin-4-ylthieno[3,2-d]pyrimidine
CID 119090452
4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 136527857
4-(azepan-1-yl)-2-(4-chloro-5-fluoro-2-methoxyphenyl)thieno[3,2-d]pyrimidine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of CID 161026737?
The IUPAC name of CID 161026737 (CID 161026737) is not available.
What is the SMILES notation for CID 161026737?
The canonical SMILES for CID 161026737 is C.C.CC.CC.CC.CC.C[B]C.C[B]C.Cc1nc(N2CCCCC2)c2sccc2n1.Cc1nc(N2CCCCC2)c2sccc2n1.
What is the InChIKey of CID 161026737?
The InChIKey is DTTGRBOXUFSNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15N3S.2C2H6B.4C2H6.2CH4/c2*1-9-13-10-5-8-16-11(10)12(14-9)15-6-3-2-4-7-15;2*1-3-2;4*1-2;;/h2*5,8H,2-4,6-7H2,1H3;2*1-2H3;4*1-2H3;2*1H4.
What are the key properties of CID 161026737?
CID 161026737 has a molecular weight of 700.81 g/mol, XLogP of 12.93, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161026737 is sourced from PubChem (CID 161026737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).