CID 71035586

C19H20BN6O2S — CID 71035586

IUPAC—
SMILESCO[B]N1CCN(c2ccncc2NC(=O)c2ccnc(-c3ccsc3)n2)CC1
InChIInChI=1S/C19H20BN6O2S/c1-28-20-26-9-7-25(8-10-26)17-3-5-21-12-16(17)24-19(27)15-2-6-22-18(23-15)14-4-11-29-13-14/h2-6,11-13H,7-10H2,1H3,(H,24,27)
InChIKeyOGZPPZOTKKGJKM-UHFFFAOYSA-N
MW407.29 g/mol
LogP2.15
Rot. Bonds6

About CID 71035586

CID 71035586 (PubChem CID 71035586) has the molecular formula C19H20BN6O2S and a molecular weight of 407.29 g/mol.

Molecular Properties

Compound NameCID 71035586
PubChem CID71035586
Molecular FormulaC19H20BN6O2S
Molecular Weight407.29 g/mol
Exact Mass407.15
IUPAC Name—
SMILESCO[B]N1CCN(c2ccncc2NC(=O)c2ccnc(-c3ccsc3)n2)CC1
InChIInChI=1S/C19H20BN6O2S/c1-28-20-26-9-7-25(8-10-26)17-3-5-21-12-16(17)24-19(27)15-2-6-22-18(23-15)14-4-11-29-13-14/h2-6,11-13H,7-10H2,1H3,(H,24,27)
InChIKeyOGZPPZOTKKGJKM-UHFFFAOYSA-N
XLogP2.15
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 71035579
CID 71035579
[4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
CID 59569289
tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830372
2-(6-methoxy-3-pyridinyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569279
2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569287
tert-butyl 4-[3-[[2-(1H-indol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830153
[4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
CID 59569543
2-chloro-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 143750716
N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[2,3-b]pyrazine-6-carboxamide
CID 167910337
2-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569340
2-[4-(4-methoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569478
N-(4-piperazin-1-yl-3-pyridinyl)-6-pyridin-4-ylpyridine-2-carboxamide
CID 25176181

Frequently Asked Questions

What is the IUPAC name of CID 71035586?
The IUPAC name of CID 71035586 (CID 71035586) is not available.
What is the SMILES notation for CID 71035586?
The canonical SMILES for CID 71035586 is CO[B]N1CCN(c2ccncc2NC(=O)c2ccnc(-c3ccsc3)n2)CC1.
What is the InChIKey of CID 71035586?
The InChIKey is OGZPPZOTKKGJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BN6O2S/c1-28-20-26-9-7-25(8-10-26)17-3-5-21-12-16(17)24-19(27)15-2-6-22-18(23-15)14-4-11-29-13-14/h2-6,11-13H,7-10H2,1H3,(H,24,27).
What are the key properties of CID 71035586?
CID 71035586 has a molecular weight of 407.29 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71035586 is sourced from PubChem (CID 71035586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).