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-carboxamide

C26H28FN11O — CID 155579714

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-carboxamide
SMILESCc1cc(N2CCN(CCn3c(C(N)=O)c(C)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)cn1
InChIInChI=1S/C26H28FN11O/c1-15-13-19(17(27)14-31-15)36-10-7-35(8-11-36)9-12-37-21(22(28)39)16(2)20-24(37)33-26(29)38-25(20)32-23(34-38)18-5-3-4-6-30-18/h3-6,13-14H,7-12H2,1-2H3,(H2,28,39)(H2,29,33)
InChIKeyHNEYZXBTBQOQJX-UHFFFAOYSA-N
MW529.58 g/mol
LogP1.80
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-carboxamide

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-carboxamide (PubChem CID 155579714) has the molecular formula C26H28FN11O and a molecular weight of 529.58 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-carboxamide.

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-carboxamide
PubChem CID155579714
Molecular FormulaC26H28FN11O
Molecular Weight529.58 g/mol
Exact Mass529.25
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-carboxamide
SMILESCc1cc(N2CCN(CCn3c(C(N)=O)c(C)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)cn1
InChIInChI=1S/C26H28FN11O/c1-15-13-19(17(27)14-31-15)36-10-7-35(8-11-36)9-12-37-21(22(28)39)16(2)20-24(37)33-26(29)38-25(20)32-23(34-38)18-5-3-4-6-30-18/h3-6,13-14H,7-12H2,1-2H3,(H2,28,39)(H2,29,33)
InChIKeyHNEYZXBTBQOQJX-UHFFFAOYSA-N
XLogP1.80
TPSA149.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 51.80
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-carboxamide with MolForge

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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-carboxamide?
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-carboxamide (CID 155579714) 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-carboxamide.
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-carboxamide?
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-carboxamide is Cc1cc(N2CCN(CCn3c(C(N)=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-carboxamide?
The InChIKey is HNEYZXBTBQOQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN11O/c1-15-13-19(17(27)14-31-15)36-10-7-35(8-11-36)9-12-37-21(22(28)39)16(2)20-24(37)33-26(29)38-25(20)32-23(34-38)18-5-3-4-6-30-18/h3-6,13-14H,7-12H2,1-2H3,(H2,28,39)(H2,29,33).
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-carboxamide?
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-carboxamide has a molecular weight of 529.58 g/mol, XLogP of 1.80, 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-carboxamide is sourced from PubChem (CID 155579714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).