(7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

C19H22F3N9O — CID 146194438

IUPAC(7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3cc(C(F)(F)F)nn3C)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C19H22F3N9O/c1-10-15-16(29(3)11(2)17(32)26-15)27-18(25-10)23-6-12-7-24-31(8-12)9-13-5-14(19(20,21)22)28-30(13)4/h5,7-8,11H,6,9H2,1-4H3,(H,26,32)(H,23,25,27)/t11-/m0/s1
InChIKeyRBGPMMVTXKPIHO-NSHDSACASA-N
MW449.44 g/mol
LogP2.17
Rot. Bonds5

About (7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

(7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 146194438) has the molecular formula C19H22F3N9O and a molecular weight of 449.44 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID146194438
Molecular FormulaC19H22F3N9O
Molecular Weight449.44 g/mol
Exact Mass449.19
IUPAC Name(7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3cc(C(F)(F)F)nn3C)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C19H22F3N9O/c1-10-15-16(29(3)11(2)17(32)26-15)27-18(25-10)23-6-12-7-24-31(8-12)9-13-5-14(19(20,21)22)28-30(13)4/h5,7-8,11H,6,9H2,1-4H3,(H,26,32)(H,23,25,27)/t11-/m0/s1
InChIKeyRBGPMMVTXKPIHO-NSHDSACASA-N
XLogP2.17
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one with MolForge

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Related Compounds

US10329294, Example 90
CID 122516506
US10329294, Example 253
CID 122516521
US10329294, Example 251
CID 122516550
US10329294, Example 249
CID 122516675
US10329294, Example 248
CID 122516685
US10329294, Example 179
CID 122542270
4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72191208
4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72191509
US10329294, Example 44
CID 122516578
US10329294, Example 178
CID 122516661
US10329294, Example 32
CID 122542181
US9932325, Example 25
CID 132244616

Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 146194438) is (7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3cc(C(F)(F)F)nn3C)c2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is RBGPMMVTXKPIHO-NSHDSACASA-N. The full InChI is InChI=1S/C19H22F3N9O/c1-10-15-16(29(3)11(2)17(32)26-15)27-18(25-10)23-6-12-7-24-31(8-12)9-13-5-14(19(20,21)22)28-30(13)4/h5,7-8,11H,6,9H2,1-4H3,(H,26,32)(H,23,25,27)/t11-/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 449.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).