(2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide

C25H22N6O3 — CID 171345357

IUPAC(2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(-n2cc(C#N)c3ncn(-c4ccc(N5CCC[C@H]5C(N)=O)cc4)c(=O)c32)cc1
InChIInChI=1S/C25H22N6O3/c1-34-20-10-8-18(9-11-20)30-14-16(13-26)22-23(30)25(33)31(15-28-22)19-6-4-17(5-7-19)29-12-2-3-21(29)24(27)32/h4-11,14-15,21H,2-3,12H2,1H3,(H2,27,32)/t21-/m0/s1
InChIKeyQIBGYXZHFXJNMM-NRFANRHFSA-N
MW454.49 g/mol
LogP2.51
Rot. Bonds5

About (2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 171345357) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is (2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID171345357
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name(2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(-n2cc(C#N)c3ncn(-c4ccc(N5CCC[C@H]5C(N)=O)cc4)c(=O)c32)cc1
InChIInChI=1S/C25H22N6O3/c1-34-20-10-8-18(9-11-20)30-14-16(13-26)22-23(30)25(33)31(15-28-22)19-6-4-17(5-7-19)29-12-2-3-21(29)24(27)32/h4-11,14-15,21H,2-3,12H2,1H3,(H2,27,32)/t21-/m0/s1
InChIKeyQIBGYXZHFXJNMM-NRFANRHFSA-N
XLogP2.51
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide (CID 171345357) is (2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide is COc1ccc(-n2cc(C#N)c3ncn(-c4ccc(N5CCC[C@H]5C(N)=O)cc4)c(=O)c32)cc1.
What is the InChIKey of (2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is QIBGYXZHFXJNMM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-34-20-10-8-18(9-11-20)30-14-16(13-26)22-23(30)25(33)31(15-28-22)19-6-4-17(5-7-19)29-12-2-3-21(29)24(27)32/h4-11,14-15,21H,2-3,12H2,1H3,(H2,27,32)/t21-/m0/s1.
What are the key properties of (2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171345357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).