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

C20H22FN7O — CID 146194492

IUPAC(7S)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H22FN7O/c1-12-17-18(27(3)13(2)19(29)25-17)26-20(24-12)22-8-15-9-23-28(11-15)10-14-4-6-16(21)7-5-14/h4-7,9,11,13H,8,10H2,1-3H3,(H,25,29)(H,22,24,26)/t13-/m0/s1
InChIKeyMRSNHLWSHGAFRX-ZDUSSCGKSA-N
MW395.44 g/mol
LogP2.56
Rot. Bonds5

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

(7S)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (PubChem CID 146194492) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is (7S)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
PubChem CID146194492
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name(7S)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H22FN7O/c1-12-17-18(27(3)13(2)19(29)25-17)26-20(24-12)22-8-15-9-23-28(11-15)10-14-4-6-16(21)7-5-14/h4-7,9,11,13H,8,10H2,1-3H3,(H,25,29)(H,22,24,26)/t13-/m0/s1
InChIKeyMRSNHLWSHGAFRX-ZDUSSCGKSA-N
XLogP2.56
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (CID 146194492) is (7S)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The InChIKey is MRSNHLWSHGAFRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-12-17-18(27(3)13(2)19(29)25-17)26-20(24-12)22-8-15-9-23-28(11-15)10-14-4-6-16(21)7-5-14/h4-7,9,11,13H,8,10H2,1-3H3,(H,25,29)(H,22,24,26)/t13-/m0/s1.
What are the key properties of (7S)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one has a molecular weight of 395.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).