(9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C28H32BClN10O2 — CID 160590667

IUPAC(9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1cc(-c2ncc3c(n2)N[C@H]2CCN3C2)ccn1.Cc1cc(B(O)O)ccn1.Clc1ncc2c(n1)N[C@H]1CCN2C1
InChIInChI=1S/C14H15N5.C8H9ClN4.C6H8BNO2/c1-9-6-10(2-4-15-9)13-16-7-12-14(18-13)17-11-3-5-19(12)8-11;9-8-10-3-6-7(12-8)11-5-1-2-13(6)4-5;1-5-4-6(7(9)10)2-3-8-5/h2,4,6-7,11H,3,5,8H2,1H3,(H,16,17,18);3,5H,1-2,4H2,(H,10,11,12);2-4,9-10H,1H3/t11-;5-;/m00./s1
InChIKeyRCYUETNZIYCHIN-ILTYMCRGSA-N
MW586.90 g/mol
LogP2.06
Rot. Bonds2

About (9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 160590667) has the molecular formula C28H32BClN10O2 and a molecular weight of 586.90 g/mol. Its IUPAC name is (9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID160590667
Molecular FormulaC28H32BClN10O2
Molecular Weight586.90 g/mol
Exact Mass586.25
IUPAC Name(9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1cc(-c2ncc3c(n2)N[C@H]2CCN3C2)ccn1.Cc1cc(B(O)O)ccn1.Clc1ncc2c(n1)N[C@H]1CCN2C1
InChIInChI=1S/C14H15N5.C8H9ClN4.C6H8BNO2/c1-9-6-10(2-4-15-9)13-16-7-12-14(18-13)17-11-3-5-19(12)8-11;9-8-10-3-6-7(12-8)11-5-1-2-13(6)4-5;1-5-4-6(7(9)10)2-3-8-5/h2,4,6-7,11H,3,5,8H2,1H3,(H,16,17,18);3,5H,1-2,4H2,(H,10,11,12);2-4,9-10H,1H3/t11-;5-;/m00./s1
InChIKeyRCYUETNZIYCHIN-ILTYMCRGSA-N
XLogP2.06
TPSA148.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene with MolForge

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Related Compounds

6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-phenyl-4-piperidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 145975282
6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494035
6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494043
6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-piperidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 145978122
6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[(3S)-1-methylpiperidin-3-yl]-2-N-phenylpyrido[3,4-d]pyrimidine-2,4,6-triamine
CID 145960400
6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[(3R)-1-methylpiperidin-3-yl]-2-N-phenylpyrido[3,4-d]pyrimidine-2,4,6-triamine
CID 145962014
US20240025922, Example 129
CID 170324662
6-(6-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 122669866
4-(1-tert-butyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 130320344
5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
CID 130320354
5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
CID 130320355
N-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
CID 130320356

Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 160590667) is (9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Cc1cc(-c2ncc3c(n2)N[C@H]2CCN3C2)ccn1.Cc1cc(B(O)O)ccn1.Clc1ncc2c(n1)N[C@H]1CCN2C1.
What is the InChIKey of (9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is RCYUETNZIYCHIN-ILTYMCRGSA-N. The full InChI is InChI=1S/C14H15N5.C8H9ClN4.C6H8BNO2/c1-9-6-10(2-4-15-9)13-16-7-12-14(18-13)17-11-3-5-19(12)8-11;9-8-10-3-6-7(12-8)11-5-1-2-13(6)4-5;1-5-4-6(7(9)10)2-3-8-5/h2,4,6-7,11H,3,5,8H2,1H3,(H,16,17,18);3,5H,1-2,4H2,(H,10,11,12);2-4,9-10H,1H3/t11-;5-;/m00./s1.
What are the key properties of (9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 586.90 g/mol, XLogP of 2.06, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-chloro-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(2-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methyl-4-pyridinyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 160590667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).