7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one

C21H23FN8O — CID 146194244

IUPAC7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)nc3)c2)nc2c1NC(=O)C(C1CC1)N2C
InChIInChI=1S/C21H23FN8O/c1-12-17-19(29(2)18(15-4-5-15)20(31)27-17)28-21(26-12)24-8-14-9-25-30(11-14)10-13-3-6-16(22)23-7-13/h3,6-7,9,11,15,18H,4-5,8,10H2,1-2H3,(H,27,31)(H,24,26,28)
InChIKeyQPSGYJHIHGAGPR-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.34
Rot. Bonds6

About 7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one

7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 146194244) has the molecular formula C21H23FN8O and a molecular weight of 422.47 g/mol. Its IUPAC name is 7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID146194244
Molecular FormulaC21H23FN8O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)nc3)c2)nc2c1NC(=O)C(C1CC1)N2C
InChIInChI=1S/C21H23FN8O/c1-12-17-19(29(2)18(15-4-5-15)20(31)27-17)28-21(26-12)24-8-14-9-25-30(11-14)10-13-3-6-16(22)23-7-13/h3,6-7,9,11,15,18H,4-5,8,10H2,1-2H3,(H,27,31)(H,24,26,28)
InChIKeyQPSGYJHIHGAGPR-UHFFFAOYSA-N
XLogP2.34
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of 7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 146194244) is 7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for 7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for 7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3ccc(F)nc3)c2)nc2c1NC(=O)C(C1CC1)N2C.
What is the InChIKey of 7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is QPSGYJHIHGAGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8O/c1-12-17-19(29(2)18(15-4-5-15)20(31)27-17)28-21(26-12)24-8-14-9-25-30(11-14)10-13-3-6-16(22)23-7-13/h3,6-7,9,11,15,18H,4-5,8,10H2,1-2H3,(H,27,31)(H,24,26,28).
What are the key properties of 7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 422.47 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).