3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine

C23H26F2N6O — CID 118320399

IUPAC3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine
SMILESCc1cc2nc(N[C@H]3CCOC3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIInChI=1S/C23H26F2N6O/c1-15-10-20-21(12-26-15)29-23(22(28-20)27-18-4-9-32-14-18)31-7-5-30(6-8-31)13-16-2-3-17(24)11-19(16)25/h2-3,10-12,18H,4-9,13-14H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyIALMYBOXBJDJPT-SFHVURJKSA-N
MW440.50 g/mol
LogP3.13
Rot. Bonds5

About 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine

3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine (PubChem CID 118320399) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine.

Molecular Properties

Compound Name3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine
PubChem CID118320399
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine
SMILESCc1cc2nc(N[C@H]3CCOC3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIInChI=1S/C23H26F2N6O/c1-15-10-20-21(12-26-15)29-23(22(28-20)27-18-4-9-32-14-18)31-7-5-30(6-8-31)13-16-2-3-17(24)11-19(16)25/h2-3,10-12,18H,4-9,13-14H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyIALMYBOXBJDJPT-SFHVURJKSA-N
XLogP3.13
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine?
The IUPAC name of 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine (CID 118320399) is 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine.
What is the SMILES notation for 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine?
The canonical SMILES for 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine is Cc1cc2nc(N[C@H]3CCOC3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1.
What is the InChIKey of 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine?
The InChIKey is IALMYBOXBJDJPT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-15-10-20-21(12-26-15)29-23(22(28-20)27-18-4-9-32-14-18)31-7-5-30(6-8-31)13-16-2-3-17(24)11-19(16)25/h2-3,10-12,18H,4-9,13-14H2,1H3,(H,27,28)/t18-/m0/s1.
What are the key properties of 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine?
3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine has a molecular weight of 440.50 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine is sourced from PubChem (CID 118320399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).