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

C24H27F3N6O2 — CID 118320514

IUPAC2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine
SMILESCc1cc2nc(N3CCN(Cc4ccc(OC(F)F)cc4F)CC3)c(N[C@H]3CCOC3)nc2cn1
InChIInChI=1S/C24H27F3N6O2/c1-15-10-20-21(12-28-15)30-22(29-17-4-9-34-14-17)23(31-20)33-7-5-32(6-8-33)13-16-2-3-18(11-19(16)25)35-24(26)27/h2-3,10-12,17,24H,4-9,13-14H2,1H3,(H,29,30)/t17-/m0/s1
InChIKeyVMBKUSKRZLQMGT-KRWDZBQOSA-N
MW488.51 g/mol
LogP3.60
Rot. Bonds7

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

2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine (PubChem CID 118320514) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine.

Molecular Properties

Compound Name2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine
PubChem CID118320514
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine
SMILESCc1cc2nc(N3CCN(Cc4ccc(OC(F)F)cc4F)CC3)c(N[C@H]3CCOC3)nc2cn1
InChIInChI=1S/C24H27F3N6O2/c1-15-10-20-21(12-28-15)30-22(29-17-4-9-34-14-17)23(31-20)33-7-5-32(6-8-33)13-16-2-3-18(11-19(16)25)35-24(26)27/h2-3,10-12,17,24H,4-9,13-14H2,1H3,(H,29,30)/t17-/m0/s1
InChIKeyVMBKUSKRZLQMGT-KRWDZBQOSA-N
XLogP3.60
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine?
The IUPAC name of 2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine (CID 118320514) is 2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine.
What is the SMILES notation for 2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine?
The canonical SMILES for 2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine is Cc1cc2nc(N3CCN(Cc4ccc(OC(F)F)cc4F)CC3)c(N[C@H]3CCOC3)nc2cn1.
What is the InChIKey of 2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine?
The InChIKey is VMBKUSKRZLQMGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-15-10-20-21(12-28-15)30-22(29-17-4-9-34-14-17)23(31-20)33-7-5-32(6-8-33)13-16-2-3-18(11-19(16)25)35-24(26)27/h2-3,10-12,17,24H,4-9,13-14H2,1H3,(H,29,30)/t17-/m0/s1.
What are the key properties of 2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine?
2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine has a molecular weight of 488.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine is sourced from PubChem (CID 118320514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).