3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one

C22H27N7O — CID 176670935

IUPAC3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one
SMILESCc1c2c(nc3nc(NC4CCN(Cc5c[nH]ccc5=O)CC4)nc(N)c13)CCC2
InChIInChI=1S/C22H27N7O/c1-13-16-3-2-4-17(16)26-21-19(13)20(23)27-22(28-21)25-15-6-9-29(10-7-15)12-14-11-24-8-5-18(14)30/h5,8,11,15H,2-4,6-7,9-10,12H2,1H3,(H,24,30)(H3,23,25,26,27,28)
InChIKeyYOWZPBLTHLKOLQ-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.17
Rot. Bonds4

About 3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one

3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one (PubChem CID 176670935) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one
PubChem CID176670935
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one
SMILESCc1c2c(nc3nc(NC4CCN(Cc5c[nH]ccc5=O)CC4)nc(N)c13)CCC2
InChIInChI=1S/C22H27N7O/c1-13-16-3-2-4-17(16)26-21-19(13)20(23)27-22(28-21)25-15-6-9-29(10-7-15)12-14-11-24-8-5-18(14)30/h5,8,11,15H,2-4,6-7,9-10,12H2,1H3,(H,24,30)(H3,23,25,26,27,28)
InChIKeyYOWZPBLTHLKOLQ-UHFFFAOYSA-N
XLogP2.17
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(13-amino-7-methyl-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-11-yl)amino]piperidin-1-yl]methyl]phenol
CID 176670661
5,7-dimethyl-2-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670757
[4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]methyl]phenyl]methanol
CID 176671009
4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 176670877
12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine
CID 177147628
2-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671273
2-N-[1-[[4-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671359
5,7-dimethyl-2-N-[1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671106
12-N-(1-azabicyclo[2.2.1]heptan-4-yl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine;2-N-(1-methylpiperidin-4-yl)-1,8-naphthyridine-2,4-diamine
CID 176671248
5,7-dimethyl-2-N-[1-[(3-methylsulfinylphenyl)methyl]piperidin-4-yl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670811
2-N-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670711
2-N-(azetidin-3-yl)-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671441

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one?
The IUPAC name of 3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one (CID 176670935) is 3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one?
The canonical SMILES for 3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one is Cc1c2c(nc3nc(NC4CCN(Cc5c[nH]ccc5=O)CC4)nc(N)c13)CCC2.
What is the InChIKey of 3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one?
The InChIKey is YOWZPBLTHLKOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-13-16-3-2-4-17(16)26-21-19(13)20(23)27-22(28-21)25-15-6-9-29(10-7-15)12-14-11-24-8-5-18(14)30/h5,8,11,15H,2-4,6-7,9-10,12H2,1H3,(H,24,30)(H3,23,25,26,27,28).
What are the key properties of 3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one?
3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one has a molecular weight of 405.51 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(10-amino-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-12-yl)amino]piperidin-1-yl]methyl]-1H-pyridin-4-one is sourced from PubChem (CID 176670935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).