(5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one

C23H23FN8O3 — CID 118446612

IUPAC(5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one
SMILESCOc1cc(OC)c(F)c(N(C[C@H]2CCC(=O)N2)c2ncc3ncc(-c4cnn(C)c4)nc3n2)c1
InChIInChI=1S/C23H23FN8O3/c1-31-11-13(8-27-31)16-9-25-17-10-26-23(30-22(17)29-16)32(12-14-4-5-20(33)28-14)18-6-15(34-2)7-19(35-3)21(18)24/h6-11,14H,4-5,12H2,1-3H3,(H,28,33)/t14-/m1/s1
InChIKeyLUJNIROONWQIJG-CQSZACIVSA-N
MW478.49 g/mol
LogP2.39
Rot. Bonds7

About (5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one

(5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one (PubChem CID 118446612) has the molecular formula C23H23FN8O3 and a molecular weight of 478.49 g/mol. Its IUPAC name is (5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one
PubChem CID118446612
Molecular FormulaC23H23FN8O3
Molecular Weight478.49 g/mol
Exact Mass478.19
IUPAC Name(5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one
SMILESCOc1cc(OC)c(F)c(N(C[C@H]2CCC(=O)N2)c2ncc3ncc(-c4cnn(C)c4)nc3n2)c1
InChIInChI=1S/C23H23FN8O3/c1-31-11-13(8-27-31)16-9-25-17-10-26-23(30-22(17)29-16)32(12-14-4-5-20(33)28-14)18-6-15(34-2)7-19(35-3)21(18)24/h6-11,14H,4-5,12H2,1-3H3,(H,28,33)/t14-/m1/s1
InChIKeyLUJNIROONWQIJG-CQSZACIVSA-N
XLogP2.39
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

11-(2,6-Difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 164621178
US10131667, Example 43
CID 72946371
US10131667, Example 61
CID 90022570
N-(3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 67467643
N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-propan-2-ylethane-1,2-diamine
CID 71558885
N-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,5-naphthyridin-2-amine
CID 71559040
N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 89447586
5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]pyrrolidin-2-one
CID 89534029
N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]ethane-1,2-diamine
CID 89534049
N-(2-fluoro-3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-N-(1H-pyrazol-5-ylmethyl)-1,5-naphthyridin-2-amine
CID 89534322
US10208024, Example 41
CID 129057375
N-(3,5-dimethoxyphenyl)-N-[3-(1-methylimidazol-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 67467323

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one (CID 118446612) is (5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one is COc1cc(OC)c(F)c(N(C[C@H]2CCC(=O)N2)c2ncc3ncc(-c4cnn(C)c4)nc3n2)c1.
What is the InChIKey of (5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one?
The InChIKey is LUJNIROONWQIJG-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23FN8O3/c1-31-11-13(8-27-31)16-9-25-17-10-26-23(30-22(17)29-16)32(12-14-4-5-20(33)28-14)18-6-15(34-2)7-19(35-3)21(18)24/h6-11,14H,4-5,12H2,1-3H3,(H,28,33)/t14-/m1/s1.
What are the key properties of (5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one?
(5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one has a molecular weight of 478.49 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one is sourced from PubChem (CID 118446612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).