methyl 7-amino-10-[2-[4-(2,4-difluorophenyl)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

C27H27F2N9O2 — CID 155579764

IUPACmethyl 7-amino-10-[2-[4-(2,4-difluorophenyl)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(c2ccc(F)cc2F)CC1
InChIInChI=1S/C27H27F2N9O2/c1-16-21-24(33-27(30)38-25(21)32-23(34-38)19-5-3-4-8-31-19)37(22(16)26(39)40-2)14-11-35-9-12-36(13-10-35)20-7-6-17(28)15-18(20)29/h3-8,15H,9-14H2,1-2H3,(H2,30,33)
InChIKeyFJLQUIFRCCLWAF-UHFFFAOYSA-N
MW547.57 g/mol
LogP2.92
Rot. Bonds6

About methyl 7-amino-10-[2-[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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 155579764) has the molecular formula C27H27F2N9O2 and a molecular weight of 547.57 g/mol. Its IUPAC name is methyl 7-amino-10-[2-[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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 CID155579764
Molecular FormulaC27H27F2N9O2
Molecular Weight547.57 g/mol
Exact Mass547.23
IUPAC Namemethyl 7-amino-10-[2-[4-(2,4-difluorophenyl)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(c2ccc(F)cc2F)CC1
InChIInChI=1S/C27H27F2N9O2/c1-16-21-24(33-27(30)38-25(21)32-23(34-38)19-5-3-4-8-31-19)37(22(16)26(39)40-2)14-11-35-9-12-36(13-10-35)20-7-6-17(28)15-18(20)29/h3-8,15H,9-14H2,1-2H3,(H2,30,33)
InChIKeyFJLQUIFRCCLWAF-UHFFFAOYSA-N
XLogP2.92
TPSA119.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 7-amino-10-[2-[4-(2,4-difluorophenyl)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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Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-10-[2-[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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 155579764) is methyl 7-amino-10-[2-[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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(c2ccc(F)cc2F)CC1.
What is the InChIKey of methyl 7-amino-10-[2-[4-(2,4-difluorophenyl)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 FJLQUIFRCCLWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N9O2/c1-16-21-24(33-27(30)38-25(21)32-23(34-38)19-5-3-4-8-31-19)37(22(16)26(39)40-2)14-11-35-9-12-36(13-10-35)20-7-6-17(28)15-18(20)29/h3-8,15H,9-14H2,1-2H3,(H2,30,33).
What are the key properties of methyl 7-amino-10-[2-[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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 547.57 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-10-[2-[4-(2,4-difluorophenyl)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 155579764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).