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

C22H24F2N8O — CID 146195212

IUPAC7-cyclopropyl-2-[[1-[[6-(difluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(C(F)F)nc3)c2)nc2c1NC(=O)C(C1CC1)N2C
InChIInChI=1S/C22H24F2N8O/c1-12-17-20(31(2)18(15-4-5-15)21(33)29-17)30-22(28-12)26-8-14-9-27-32(11-14)10-13-3-6-16(19(23)24)25-7-13/h3,6-7,9,11,15,18-19H,4-5,8,10H2,1-2H3,(H,29,33)(H,26,28,30)
InChIKeyWGSCYHJBUIPWLE-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.14
Rot. Bonds7

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

7-cyclopropyl-2-[[1-[[6-(difluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 146195212) has the molecular formula C22H24F2N8O and a molecular weight of 454.49 g/mol. Its IUPAC name is 7-cyclopropyl-2-[[1-[[6-(difluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name7-cyclopropyl-2-[[1-[[6-(difluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID146195212
Molecular FormulaC22H24F2N8O
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Name7-cyclopropyl-2-[[1-[[6-(difluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(C(F)F)nc3)c2)nc2c1NC(=O)C(C1CC1)N2C
InChIInChI=1S/C22H24F2N8O/c1-12-17-20(31(2)18(15-4-5-15)21(33)29-17)30-22(28-12)26-8-14-9-27-32(11-14)10-13-3-6-16(19(23)24)25-7-13/h3,6-7,9,11,15,18-19H,4-5,8,10H2,1-2H3,(H,29,33)(H,26,28,30)
InChIKeyWGSCYHJBUIPWLE-UHFFFAOYSA-N
XLogP3.14
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-2-[[1-[[6-(difluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of 7-cyclopropyl-2-[[1-[[6-(difluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 146195212) is 7-cyclopropyl-2-[[1-[[6-(difluoromethyl)-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-(difluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for 7-cyclopropyl-2-[[1-[[6-(difluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3ccc(C(F)F)nc3)c2)nc2c1NC(=O)C(C1CC1)N2C.
What is the InChIKey of 7-cyclopropyl-2-[[1-[[6-(difluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is WGSCYHJBUIPWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N8O/c1-12-17-20(31(2)18(15-4-5-15)21(33)29-17)30-22(28-12)26-8-14-9-27-32(11-14)10-13-3-6-16(19(23)24)25-7-13/h3,6-7,9,11,15,18-19H,4-5,8,10H2,1-2H3,(H,29,33)(H,26,28,30).
What are the key properties of 7-cyclopropyl-2-[[1-[[6-(difluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
7-cyclopropyl-2-[[1-[[6-(difluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 454.49 g/mol, XLogP of 3.14, 7 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-(difluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146195212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).