4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

C22H25F3N8O2 — CID 146203431

IUPAC4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3cc(C(F)(F)F)ccn3)c2)nc2c1NC(=O)C(OC(C)C)N2C
InChIInChI=1S/C22H25F3N8O2/c1-12(2)35-20-19(34)30-17-13(3)29-21(31-18(17)32(20)4)27-8-14-9-28-33(10-14)11-16-7-15(5-6-26-16)22(23,24)25/h5-7,9-10,12,20H,8,11H2,1-4H3,(H,30,34)(H,27,29,31)
InChIKeyKAPBQBJRLDNHNU-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.20
Rot. Bonds7

About 4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 146203431) has the molecular formula C22H25F3N8O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is 4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID146203431
Molecular FormulaC22H25F3N8O2
Molecular Weight490.49 g/mol
Exact Mass490.21
IUPAC Name4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3cc(C(F)(F)F)ccn3)c2)nc2c1NC(=O)C(OC(C)C)N2C
InChIInChI=1S/C22H25F3N8O2/c1-12(2)35-20-19(34)30-17-13(3)29-21(31-18(17)32(20)4)27-8-14-9-28-33(10-14)11-16-7-15(5-6-26-16)22(23,24)25/h5-7,9-10,12,20H,8,11H2,1-4H3,(H,30,34)(H,27,29,31)
InChIKeyKAPBQBJRLDNHNU-UHFFFAOYSA-N
XLogP3.20
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one
CID 146203279
(7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 159637439
(7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146203699
(7S)-4,8-dimethyl-7-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194285
(7S)-2-[[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 166026512
(7S)-4,8-dimethyl-2-[[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 153444773
(7S)-2-[[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 167646145
(7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 166645172
methane;(7R)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 160575076
(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 153444538
2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202771
methanethiol;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 153355446

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of 4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 146203431) is 4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3cc(C(F)(F)F)ccn3)c2)nc2c1NC(=O)C(OC(C)C)N2C.
What is the InChIKey of 4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is KAPBQBJRLDNHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N8O2/c1-12(2)35-20-19(34)30-17-13(3)29-21(31-18(17)32(20)4)27-8-14-9-28-33(10-14)11-16-7-15(5-6-26-16)22(23,24)25/h5-7,9-10,12,20H,8,11H2,1-4H3,(H,30,34)(H,27,29,31).
What are the key properties of 4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 490.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-7-propan-2-yloxy-2-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146203431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).