(7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one

C21H29N7O — CID 146202313

IUPAC(7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(C[C@@H]3C[C@@H]4CC[C@H]3C4)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H29N7O/c1-12-18-19(27(3)13(2)20(29)25-18)26-21(24-12)22-8-15-9-23-28(10-15)11-17-7-14-4-5-16(17)6-14/h9-10,13-14,16-17H,4-8,11H2,1-3H3,(H,25,29)(H,22,24,26)/t13-,14+,16-,17-/m0/s1
InChIKeyAHBGMDZRCHMKNU-FSDCSDTHSA-N
MW395.51 g/mol
LogP2.81
Rot. Bonds5

About (7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one

(7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (PubChem CID 146202313) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is (7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
PubChem CID146202313
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name(7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(C[C@@H]3C[C@@H]4CC[C@H]3C4)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H29N7O/c1-12-18-19(27(3)13(2)20(29)25-18)26-21(24-12)22-8-15-9-23-28(10-15)11-17-7-14-4-5-16(17)6-14/h9-10,13-14,16-17H,4-8,11H2,1-3H3,(H,25,29)(H,22,24,26)/t13-,14+,16-,17-/m0/s1
InChIKeyAHBGMDZRCHMKNU-FSDCSDTHSA-N
XLogP2.81
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one with MolForge

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Related Compounds

2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146203381
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 167700422
(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195281
4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile
CID 146202281
(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202299
2-[[1-[(6-fluoro-4-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195263
(7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195026
methane;(7R)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 160575076
methanethiol;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 153355446
(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202386
4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146195261

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (CID 146202313) is (7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(C[C@@H]3C[C@@H]4CC[C@H]3C4)c2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The InChIKey is AHBGMDZRCHMKNU-FSDCSDTHSA-N. The full InChI is InChI=1S/C21H29N7O/c1-12-18-19(27(3)13(2)20(29)25-18)26-21(24-12)22-8-15-9-23-28(10-15)11-17-7-14-4-5-16(17)6-14/h9-10,13-14,16-17H,4-8,11H2,1-3H3,(H,25,29)(H,22,24,26)/t13-,14+,16-,17-/m0/s1.
What are the key properties of (7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one has a molecular weight of 395.51 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).