N,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine

C40H45N11 — CID 44560727

IUPACN,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine
SMILESCN(C)CCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1
InChIInChI=1S/C40H45N11/c1-48(2)22-23-49-24-26-51(27-25-49)35-16-15-34-39(43-35)44-37(36(42-34)30-8-4-3-5-9-30)31-13-11-29(12-14-31)28-50-20-17-32(18-21-50)38-45-40(47-46-38)33-10-6-7-19-41-33/h3-16,19,32H,17-18,20-28H2,1-2H3,(H,45,46,47)
InChIKeyNAYBWUJUMHRBBW-UHFFFAOYSA-N
MW679.88 g/mol
LogP5.60
Rot. Bonds10

About N,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine

N,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine (PubChem CID 44560727) has the molecular formula C40H45N11 and a molecular weight of 679.88 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine
PubChem CID44560727
Molecular FormulaC40H45N11
Molecular Weight679.88 g/mol
Exact Mass679.39
IUPAC NameN,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine
SMILESCN(C)CCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1
InChIInChI=1S/C40H45N11/c1-48(2)22-23-49-24-26-51(27-25-49)35-16-15-34-39(43-35)44-37(36(42-34)30-8-4-3-5-9-30)31-13-11-29(12-14-31)28-50-20-17-32(18-21-50)38-45-40(47-46-38)33-10-6-7-19-41-33/h3-16,19,32H,17-18,20-28H2,1-2H3,(H,45,46,47)
InChIKeyNAYBWUJUMHRBBW-UHFFFAOYSA-N
XLogP5.60
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.88
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine (CID 44560727) is N,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine is CN(C)CCN1CCN(c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine?
The InChIKey is NAYBWUJUMHRBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N11/c1-48(2)22-23-49-24-26-51(27-25-49)35-16-15-34-39(43-35)44-37(36(42-34)30-8-4-3-5-9-30)31-13-11-29(12-14-31)28-50-20-17-32(18-21-50)38-45-40(47-46-38)33-10-6-7-19-41-33/h3-16,19,32H,17-18,20-28H2,1-2H3,(H,45,46,47).
What are the key properties of N,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine?
N,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine has a molecular weight of 679.88 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[2-phenyl-3-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-b]pyrazin-6-yl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 44560727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).