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

C22H26F2N8O2 — CID 146194899

IUPAC(7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(OC(F)F)nc3)c2)nc2c1NC(=O)[C@@H](C(C)C)N2C
InChIInChI=1S/C22H26F2N8O2/c1-12(2)18-20(33)29-17-13(3)28-22(30-19(17)31(18)4)26-8-15-9-27-32(11-15)10-14-5-6-16(25-7-14)34-21(23)24/h5-7,9,11-12,18,21H,8,10H2,1-4H3,(H,29,33)(H,26,28,30)/t18-/m1/s1
InChIKeyDTUGBWMZSQXWNY-GOSISDBHSA-N
MW472.50 g/mol
LogP3.05
Rot. Bonds8

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

(7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146194899) has the molecular formula C22H26F2N8O2 and a molecular weight of 472.50 g/mol. Its IUPAC name is (7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID146194899
Molecular FormulaC22H26F2N8O2
Molecular Weight472.50 g/mol
Exact Mass472.21
IUPAC Name(7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(OC(F)F)nc3)c2)nc2c1NC(=O)[C@@H](C(C)C)N2C
InChIInChI=1S/C22H26F2N8O2/c1-12(2)18-20(33)29-17-13(3)28-22(30-19(17)31(18)4)26-8-15-9-27-32(11-15)10-14-5-6-16(25-7-14)34-21(23)24/h5-7,9,11-12,18,21H,8,10H2,1-4H3,(H,29,33)(H,26,28,30)/t18-/m1/s1
InChIKeyDTUGBWMZSQXWNY-GOSISDBHSA-N
XLogP3.05
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of (7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 146194899) is (7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3ccc(OC(F)F)nc3)c2)nc2c1NC(=O)[C@@H](C(C)C)N2C.
What is the InChIKey of (7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is DTUGBWMZSQXWNY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26F2N8O2/c1-12(2)18-20(33)29-17-13(3)28-22(30-19(17)31(18)4)26-8-15-9-27-32(11-15)10-14-5-6-16(25-7-14)34-21(23)24/h5-7,9,11-12,18,21H,8,10H2,1-4H3,(H,29,33)(H,26,28,30)/t18-/m1/s1.
What are the key properties of (7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
(7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 472.50 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).