(2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane

C20H28F2N6OS — CID 161023089

IUPAC(2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
SMILESCC[C@H]1C(=O)Nc2c(cc(NCc3cnn(CC4CC(F)(F)C4)c3)nc2C)N1C.S
InChIInChI=1S/C20H26F2N6O.H2S/c1-4-15-19(29)26-18-12(2)25-17(5-16(18)27(15)3)23-8-14-9-24-28(11-14)10-13-6-20(21,22)7-13;/h5,9,11,13,15H,4,6-8,10H2,1-3H3,(H,23,25)(H,26,29);1H2/t15-;/m0./s1
InChIKeyTYQBDRYNVRGHPU-RSAXXLAASA-N
MW438.55 g/mol
LogP3.52
Rot. Bonds6

About (2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane

(2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane (PubChem CID 161023089) has the molecular formula C20H28F2N6OS and a molecular weight of 438.55 g/mol. Its IUPAC name is (2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane.

Molecular Properties

Compound Name(2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
PubChem CID161023089
Molecular FormulaC20H28F2N6OS
Molecular Weight438.55 g/mol
Exact Mass438.20
IUPAC Name(2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
SMILESCC[C@H]1C(=O)Nc2c(cc(NCc3cnn(CC4CC(F)(F)C4)c3)nc2C)N1C.S
InChIInChI=1S/C20H26F2N6O.H2S/c1-4-15-19(29)26-18-12(2)25-17(5-16(18)27(15)3)23-8-14-9-24-28(11-14)10-13-6-20(21,22)7-13;/h5,9,11,13,15H,4,6-8,10H2,1-3H3,(H,23,25)(H,26,29);1H2/t15-;/m0./s1
InChIKeyTYQBDRYNVRGHPU-RSAXXLAASA-N
XLogP3.52
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane with MolForge

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Related Compounds

(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202386
2-cyclopropyl-7-[[1-[[(1R)-3,3-difluorocyclopentyl]methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202613
2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146203381
(2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
CID 162256555
(2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 153444603
(2S)-7-[[1-[(5-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 153444741
(2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202588
(2S)-2-cyclopropyl-7-[[1-[(5-fluoro-6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 153444537
7-[[1-[(6-fluoro-4-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146203333
(2S)-7-[[1-[(5-fluoro-6-methyl-2-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane
CID 167611725
(2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane
CID 167632276
(2S)-7-[[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 153444585

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
The IUPAC name of (2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane (CID 161023089) is (2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane.
What is the SMILES notation for (2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
The canonical SMILES for (2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane is CC[C@H]1C(=O)Nc2c(cc(NCc3cnn(CC4CC(F)(F)C4)c3)nc2C)N1C.S.
What is the InChIKey of (2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
The InChIKey is TYQBDRYNVRGHPU-RSAXXLAASA-N. The full InChI is InChI=1S/C20H26F2N6O.H2S/c1-4-15-19(29)26-18-12(2)25-17(5-16(18)27(15)3)23-8-14-9-24-28(11-14)10-13-6-20(21,22)7-13;/h5,9,11,13,15H,4,6-8,10H2,1-3H3,(H,23,25)(H,26,29);1H2/t15-;/m0./s1.
What are the key properties of (2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
(2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane has a molecular weight of 438.55 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane is sourced from PubChem (CID 161023089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).