methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C27H29FN10O2 — CID 155579831

IUPACmethyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCOC(=O)c1c(C)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(C)ncc2F)CC1
InChIInChI=1S/C27H29FN10O2/c1-16-14-20(18(28)15-31-16)36-11-8-35(9-12-36)10-13-37-22(26(39)40-3)17(2)21-24(37)33-27(29)38-25(21)32-23(34-38)19-6-4-5-7-30-19/h4-7,14-15H,8-13H2,1-3H3,(H2,29,33)
InChIKeyOFEBJYDVGKGKQO-UHFFFAOYSA-N
MW544.60 g/mol
LogP2.48
Rot. Bonds6

About methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 155579831) has the molecular formula C27H29FN10O2 and a molecular weight of 544.60 g/mol. Its IUPAC name is methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID155579831
Molecular FormulaC27H29FN10O2
Molecular Weight544.60 g/mol
Exact Mass544.25
IUPAC Namemethyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCOC(=O)c1c(C)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(C)ncc2F)CC1
InChIInChI=1S/C27H29FN10O2/c1-16-14-20(18(28)15-31-16)36-11-8-35(9-12-36)10-13-37-22(26(39)40-3)17(2)21-24(37)33-27(29)38-25(21)32-23(34-38)19-6-4-5-7-30-19/h4-7,14-15H,8-13H2,1-3H3,(H2,29,33)
InChIKeyOFEBJYDVGKGKQO-UHFFFAOYSA-N
XLogP2.48
TPSA132.59 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate with MolForge

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Related Compounds

6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[(2R,6S)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 139344840
Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 162650614
Ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 162651140
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 162669357
US20250353842, Example 5
CID 170646240
Methyl 10-cyclopropyl-2-(1,3-dimethyl-1H-pyrazol-4-YL)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-A]pyrimidine-4-carboxylate
CID 19916141
methyl 10-cyclopropyl-2-(1-ethyl-1H-pyrazol-3-yl)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylate
CID 19916247
7-[5-[[4-(2,4-Difluorophenyl)piperazin-1-yl]methyl]-3-pyridinyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 10239004
Ethyl 5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 20729814
Methyl 5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 20729817
ethyl 4-(2-(4-fluorophenylamino)-9-methyl-9H-purin-8-yl)picolinate
CID 58441989
Ethyl 2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-8-oxo-8,9-dihydro-7H-purine-6-carboxylate
CID 66613645

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 155579831) is methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is COC(=O)c1c(C)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(C)ncc2F)CC1.
What is the InChIKey of methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is OFEBJYDVGKGKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN10O2/c1-16-14-20(18(28)15-31-16)36-11-8-35(9-12-36)10-13-37-22(26(39)40-3)17(2)21-24(37)33-27(29)38-25(21)32-23(34-38)19-6-4-5-7-30-19/h4-7,14-15H,8-13H2,1-3H3,(H2,29,33).
What are the key properties of methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 544.60 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 155579831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).