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

C22H26FN7O — CID 166645172

IUPAC(7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3cccc(F)c3)c2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C22H26FN7O/c1-13(2)19-21(31)27-18-14(3)26-22(28-20(18)29(19)4)24-9-16-10-25-30(12-16)11-15-6-5-7-17(23)8-15/h5-8,10,12-13,19H,9,11H2,1-4H3,(H,27,31)(H,24,26,28)/t19-/m0/s1
InChIKeyXJASUGIBANMMRC-IBGZPJMESA-N
MW423.50 g/mol
LogP3.19
Rot. Bonds6

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

(7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 166645172) has the molecular formula C22H26FN7O and a molecular weight of 423.50 g/mol. Its IUPAC name is (7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID166645172
Molecular FormulaC22H26FN7O
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC Name(7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3cccc(F)c3)c2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C22H26FN7O/c1-13(2)19-21(31)27-18-14(3)26-22(28-20(18)29(19)4)24-9-16-10-25-30(12-16)11-15-6-5-7-17(23)8-15/h5-8,10,12-13,19H,9,11H2,1-4H3,(H,27,31)(H,24,26,28)/t19-/m0/s1
InChIKeyXJASUGIBANMMRC-IBGZPJMESA-N
XLogP3.19
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 166645172) is (7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3cccc(F)c3)c2)nc2c1NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is XJASUGIBANMMRC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26FN7O/c1-13(2)19-21(31)27-18-14(3)26-22(28-20(18)29(19)4)24-9-16-10-25-30(12-16)11-15-6-5-7-17(23)8-15/h5-8,10,12-13,19H,9,11H2,1-4H3,(H,27,31)(H,24,26,28)/t19-/m0/s1.
What are the key properties of (7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 423.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 166645172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).