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-carboxylic acid

C26H27FN10O2 — CID 155579839

IUPAC7-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-carboxylic acid
SMILESCc1cc(N2CCN(CCn3c(C(=O)O)c(C)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)cn1
InChIInChI=1S/C26H27FN10O2/c1-15-13-19(17(27)14-30-15)35-10-7-34(8-11-35)9-12-36-21(25(38)39)16(2)20-23(36)32-26(28)37-24(20)31-22(33-37)18-5-3-4-6-29-18/h3-6,13-14H,7-12H2,1-2H3,(H2,28,32)(H,38,39)
InChIKeyHEPCOWDXWOCUAX-UHFFFAOYSA-N
MW530.57 g/mol
LogP2.39
Rot. Bonds6

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 155579839) has the molecular formula C26H27FN10O2 and a molecular weight of 530.57 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name7-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-carboxylic acid
PubChem CID155579839
Molecular FormulaC26H27FN10O2
Molecular Weight530.57 g/mol
Exact Mass530.23
IUPAC Name7-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-carboxylic acid
SMILESCc1cc(N2CCN(CCn3c(C(=O)O)c(C)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)cn1
InChIInChI=1S/C26H27FN10O2/c1-15-13-19(17(27)14-30-15)35-10-7-34(8-11-35)9-12-36-21(25(38)39)16(2)20-23(36)32-26(28)37-24(20)31-22(33-37)18-5-3-4-6-29-18/h3-6,13-14H,7-12H2,1-2H3,(H2,28,32)(H,38,39)
InChIKeyHEPCOWDXWOCUAX-UHFFFAOYSA-N
XLogP2.39
TPSA143.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaene-11-carboxylic acid
CID 157037585
US10336761, Example 52
CID 135262424
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
4-[4-(Diethylamino)phenyl]-1-phenyl-3-pyridin-3-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 57328408
4-[4-(Dimethylamino)phenyl]-1-phenyl-3-pyridin-3-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 57328412
1,4-Diphenyl-3-pyridin-3-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 57328488
3-Methyl-4-(6-morpholin-4-yl-3-pyridinyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742967
2-ethyl-7-methyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 19889340
6-{6-[(Pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-B]pyridin-4-YL}pyrazolo[1,5-A]pyrimidine-2-carboxylic acid
CID 70726207
4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 71709461
6-[4-[3-Ethyl-4-[(4-fluorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]anilino]pyridine-3-carboxylic acid
CID 178311994
5-[3-Ethyl-4-[(4-fluorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]pyridine-2-carboxylic acid
CID 178317197

Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 155579839) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is Cc1cc(N2CCN(CCn3c(C(=O)O)c(C)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)cn1.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is HEPCOWDXWOCUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN10O2/c1-15-13-19(17(27)14-30-15)35-10-7-34(8-11-35)9-12-36-21(25(38)39)16(2)20-23(36)32-26(28)37-24(20)31-22(33-37)18-5-3-4-6-29-18/h3-6,13-14H,7-12H2,1-2H3,(H2,28,32)(H,38,39).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 530.57 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 155579839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).