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

C23H26F2N8O — CID 153355641

IUPAC2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(CC3CCCN3c3cc(F)cc(F)c3)c2)nc2c1NC(=O)CN2C
InChIInChI=1S/C23H26F2N8O/c1-14-21-22(31(2)13-20(34)29-21)30-23(28-14)26-9-15-10-27-32(11-15)12-18-4-3-5-33(18)19-7-16(24)6-17(25)8-19/h6-8,10-11,18H,3-5,9,12-13H2,1-2H3,(H,29,34)(H,26,28,30)
InChIKeyOSPLQSBRLXESBL-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.93
Rot. Bonds6

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

2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 153355641) has the molecular formula C23H26F2N8O and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID153355641
Molecular FormulaC23H26F2N8O
Molecular Weight468.51 g/mol
Exact Mass468.22
IUPAC Name2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(CC3CCCN3c3cc(F)cc(F)c3)c2)nc2c1NC(=O)CN2C
InChIInChI=1S/C23H26F2N8O/c1-14-21-22(31(2)13-20(34)29-21)30-23(28-14)26-9-15-10-27-32(11-15)12-18-4-3-5-33(18)19-7-16(24)6-17(25)8-19/h6-8,10-11,18H,3-5,9,12-13H2,1-2H3,(H,29,34)(H,26,28,30)
InChIKeyOSPLQSBRLXESBL-UHFFFAOYSA-N
XLogP2.93
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of 2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 153355641) is 2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for 2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for 2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(CC3CCCN3c3cc(F)cc(F)c3)c2)nc2c1NC(=O)CN2C.
What is the InChIKey of 2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is OSPLQSBRLXESBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O/c1-14-21-22(31(2)13-20(34)29-21)30-23(28-14)26-9-15-10-27-32(11-15)12-18-4-3-5-33(18)19-7-16(24)6-17(25)8-19/h6-8,10-11,18H,3-5,9,12-13H2,1-2H3,(H,29,34)(H,26,28,30).
What are the key properties of 2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 468.51 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 153355641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).