(2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol

C21H24N8O — CID 58299780

IUPAC(2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol
SMILESC[C@H](O)Cn1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIInChI=1S/C21H24N8O/c1-14(30)13-29-18-12-23-5-4-16(18)17-11-25-21(27-20(17)29)26-19-3-2-15(10-24-19)28-8-6-22-7-9-28/h2-5,10-12,14,22,30H,6-9,13H2,1H3,(H,24,25,26,27)/t14-/m0/s1
InChIKeyNSJFZIYYYKMTMJ-AWEZNQCLSA-N
MW404.48 g/mol
LogP1.91
Rot. Bonds5

About (2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol

(2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol (PubChem CID 58299780) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is (2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol
PubChem CID58299780
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name(2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol
SMILESC[C@H](O)Cn1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIInChI=1S/C21H24N8O/c1-14(30)13-29-18-12-23-5-4-16(18)17-11-25-21(27-20(17)29)26-19-3-2-15(10-24-19)28-8-6-22-7-9-28/h2-5,10-12,14,22,30H,6-9,13H2,1H3,(H,24,25,26,27)/t14-/m0/s1
InChIKeyNSJFZIYYYKMTMJ-AWEZNQCLSA-N
XLogP1.91
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(1-cyclohexylethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 76745476
8-cyclohexyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299868
(2R)-2-[5-[[5-(3,3-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol
CID 58299565
8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300079
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300087
cis-(1R,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol
CID 58300014
trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol
CID 58299556
8-cyclobutyl-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300161
3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol
CID 90982493
8-cyclopentyl-10-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300068
(13S)-13-butan-2-yl-4-[(5-piperazin-1-yl-2-pyridinyl)amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 69087599
(13R)-13-butan-2-yl-4-[(5-piperazin-1-yl-2-pyridinyl)amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 86303150

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol?
The IUPAC name of (2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol (CID 58299780) is (2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol is C[C@H](O)Cn1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21.
What is the InChIKey of (2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol?
The InChIKey is NSJFZIYYYKMTMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N8O/c1-14(30)13-29-18-12-23-5-4-16(18)17-11-25-21(27-20(17)29)26-19-3-2-15(10-24-19)28-8-6-22-7-9-28/h2-5,10-12,14,22,30H,6-9,13H2,1H3,(H,24,25,26,27)/t14-/m0/s1.
What are the key properties of (2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol?
(2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol has a molecular weight of 404.48 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol is sourced from PubChem (CID 58299780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).