(5S)-5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one

C23H22F2N8O3 — CID 72550311

IUPAC(5S)-5-[(2,6-difluoro-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)c1F
InChIInChI=1S/C23H22F2N8O3/c1-32-10-12(7-28-32)14-8-26-15-9-27-23(31-22(15)30-14)33(11-13-4-5-18(34)29-13)21-19(24)16(35-2)6-17(36-3)20(21)25/h6-10,13H,4-5,11H2,1-3H3,(H,29,34)/t13-/m0/s1
InChIKeyIANQNWVOZRBDPD-ZDUSSCGKSA-N
MW496.48 g/mol
LogP2.53
Rot. Bonds7

About (5S)-5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one

(5S)-5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one (PubChem CID 72550311) has the molecular formula C23H22F2N8O3 and a molecular weight of 496.48 g/mol. Its IUPAC name is (5S)-5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one
PubChem CID72550311
Molecular FormulaC23H22F2N8O3
Molecular Weight496.48 g/mol
Exact Mass496.18
IUPAC Name(5S)-5-[(2,6-difluoro-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)c1F
InChIInChI=1S/C23H22F2N8O3/c1-32-10-12(7-28-32)14-8-26-15-9-27-23(31-22(15)30-14)33(11-13-4-5-18(34)29-13)21-19(24)16(35-2)6-17(36-3)20(21)25/h6-10,13H,4-5,11H2,1-3H3,(H,29,34)/t13-/m0/s1
InChIKeyIANQNWVOZRBDPD-ZDUSSCGKSA-N
XLogP2.53
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one (CID 72550311) is (5S)-5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(2,6-difluoro-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)c1F.
What is the InChIKey of (5S)-5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one?
The InChIKey is IANQNWVOZRBDPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F2N8O3/c1-32-10-12(7-28-32)14-8-26-15-9-27-23(31-22(15)30-14)33(11-13-4-5-18(34)29-13)21-19(24)16(35-2)6-17(36-3)20(21)25/h6-10,13H,4-5,11H2,1-3H3,(H,29,34)/t13-/m0/s1.
What are the key properties of (5S)-5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one?
(5S)-5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one has a molecular weight of 496.48 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one is sourced from PubChem (CID 72550311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).