N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine

C23H26N8S — CID 175746979

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)N3CCN=C3N(c3cccs3)C4)cc2)CC1
InChIInChI=1S/C23H26N8S/c1-28-10-12-29(13-11-28)19-6-4-18(5-7-19)26-22-25-15-17-16-31(20-3-2-14-32-20)23-24-8-9-30(23)21(17)27-22/h2-7,14-15H,8-13,16H2,1H3,(H,25,26,27)
InChIKeyYZOIJDBMPQHLHX-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.23
Rot. Bonds4

About N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine

N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine (PubChem CID 175746979) has the molecular formula C23H26N8S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine
PubChem CID175746979
Molecular FormulaC23H26N8S
Molecular Weight446.58 g/mol
Exact Mass446.20
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)N3CCN=C3N(c3cccs3)C4)cc2)CC1
InChIInChI=1S/C23H26N8S/c1-28-10-12-29(13-11-28)19-6-4-18(5-7-19)26-22-25-15-17-16-31(20-3-2-14-32-20)23-24-8-9-30(23)21(17)27-22/h2-7,14-15H,8-13,16H2,1H3,(H,25,26,27)
InChIKeyYZOIJDBMPQHLHX-UHFFFAOYSA-N
XLogP3.23
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 145438705
4-imidazol-1-yl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383458
1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 162766738
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 169029761
N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324513
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine
CID 164533944
1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 162766734
3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 162766752
3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 162766760
5-fluoro-4-imidazol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383489

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine (CID 175746979) is N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine is CN1CCN(c2ccc(Nc3ncc4c(n3)N3CCN=C3N(c3cccs3)C4)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine?
The InChIKey is YZOIJDBMPQHLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8S/c1-28-10-12-29(13-11-28)19-6-4-18(5-7-19)26-22-25-15-17-16-31(20-3-2-14-32-20)23-24-8-9-30(23)21(17)27-22/h2-7,14-15H,8-13,16H2,1H3,(H,25,26,27).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine has a molecular weight of 446.58 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine is sourced from PubChem (CID 175746979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).