N-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine

C32H32ClN5O2S — CID 91089434

IUPACN-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine
SMILESCS(=O)(=O)N1CCN(C2c3ccc(Cl)cc3C=C(CN(Cc3ccccc3)c3ccccn3)c3cccnc32)CC1
InChIInChI=1S/C32H32ClN5O2S/c1-41(39,40)38-18-16-36(17-19-38)32-29-13-12-27(33)21-25(29)20-26(28-10-7-15-35-31(28)32)23-37(30-11-5-6-14-34-30)22-24-8-3-2-4-9-24/h2-15,20-21,32H,16-19,22-23H2,1H3
InChIKeyCZQRRRDHDNIGOF-UHFFFAOYSA-N
MW586.16 g/mol
LogP5.36
Rot. Bonds7

About N-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine

N-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine (PubChem CID 91089434) has the molecular formula C32H32ClN5O2S and a molecular weight of 586.16 g/mol. Its IUPAC name is N-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine
PubChem CID91089434
Molecular FormulaC32H32ClN5O2S
Molecular Weight586.16 g/mol
Exact Mass585.20
IUPAC NameN-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine
SMILESCS(=O)(=O)N1CCN(C2c3ccc(Cl)cc3C=C(CN(Cc3ccccc3)c3ccccn3)c3cccnc32)CC1
InChIInChI=1S/C32H32ClN5O2S/c1-41(39,40)38-18-16-36(17-19-38)32-29-13-12-27(33)21-25(29)20-26(28-10-7-15-35-31(28)32)23-37(30-11-5-6-14-34-30)22-24-8-3-2-4-9-24/h2-15,20-21,32H,16-19,22-23H2,1H3
InChIKeyCZQRRRDHDNIGOF-UHFFFAOYSA-N
XLogP5.36
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.16
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine with MolForge

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Related Compounds

(11S)-8-Chloro-11-[1-(methylsulfonyl)piperidin-4-YL]-6-piperazin-1-YL-11H-benzo[5,6]cyclohepta[1,2-B]pyridine
CID 9547909
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide
CID 10694111
(2R)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 11547367
4-[5-[2-[6-amino-5-(4-chlorophenyl)pyrimidin-4-yl]ethynyl]-2-pyridinyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 44423526
13-Chloro-2-[1-(pyrimidin-2-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 155515934
13-Chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 155521446
N-[1-[5-chloro-4-(3,5-dichloro-2-pyridinyl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 67508194
N-[1-[5-chloro-6-(3-methyl-2-pyridinyl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 67508468
1-[5-Chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine
CID 67508915
N-[1-[5-chloro-4-(5-chloro-2-pyridinyl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 67509117
N-[1-[5-chloro-4-(5-methyl-2-pyridinyl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 67509145
1-[5-Chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine
CID 67509229

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine?
The IUPAC name of N-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine (CID 91089434) is N-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine.
What is the SMILES notation for N-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine?
The canonical SMILES for N-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine is CS(=O)(=O)N1CCN(C2c3ccc(Cl)cc3C=C(CN(Cc3ccccc3)c3ccccn3)c3cccnc32)CC1.
What is the InChIKey of N-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine?
The InChIKey is CZQRRRDHDNIGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O2S/c1-41(39,40)38-18-16-36(17-19-38)32-29-13-12-27(33)21-25(29)20-26(28-10-7-15-35-31(28)32)23-37(30-11-5-6-14-34-30)22-24-8-3-2-4-9-24/h2-15,20-21,32H,16-19,22-23H2,1H3.
What are the key properties of N-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine?
N-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine has a molecular weight of 586.16 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 91089434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).