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

C22H25F2N7O2 — CID 146203279

IUPAC2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3c(F)cccc3F)c2)nc2c1NC(=O)C(OC(C)C)N2C
InChIInChI=1S/C22H25F2N7O2/c1-12(2)33-21-20(32)28-18-13(3)27-22(29-19(18)30(21)4)25-8-14-9-26-31(10-14)11-15-16(23)6-5-7-17(15)24/h5-7,9-10,12,21H,8,11H2,1-4H3,(H,28,32)(H,25,27,29)
InChIKeyRJOSMJUFEOHXEQ-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.06
Rot. Bonds7

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

2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one (PubChem CID 146203279) has the molecular formula C22H25F2N7O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one
PubChem CID146203279
Molecular FormulaC22H25F2N7O2
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3c(F)cccc3F)c2)nc2c1NC(=O)C(OC(C)C)N2C
InChIInChI=1S/C22H25F2N7O2/c1-12(2)33-21-20(32)28-18-13(3)27-22(29-19(18)30(21)4)25-8-14-9-26-31(10-14)11-15-16(23)6-5-7-17(15)24/h5-7,9-10,12,21H,8,11H2,1-4H3,(H,28,32)(H,25,27,29)
InChIKeyRJOSMJUFEOHXEQ-UHFFFAOYSA-N
XLogP3.06
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146202956
(7S)-2-[[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146203399
(7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 158753000
(7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 166645172
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202921
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645233
(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)-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
(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202299

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one?
The IUPAC name of 2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one (CID 146203279) is 2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one.
What is the SMILES notation for 2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one?
The canonical SMILES for 2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3c(F)cccc3F)c2)nc2c1NC(=O)C(OC(C)C)N2C.
What is the InChIKey of 2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one?
The InChIKey is RJOSMJUFEOHXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O2/c1-12(2)33-21-20(32)28-18-13(3)27-22(29-19(18)30(21)4)25-8-14-9-26-31(10-14)11-15-16(23)6-5-7-17(15)24/h5-7,9-10,12,21H,8,11H2,1-4H3,(H,28,32)(H,25,27,29).
What are the key properties of 2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one?
2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one has a molecular weight of 457.49 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146203279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).