(2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C29H36N8O5 — CID 142497936

IUPAC(2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cc(CN5CCCCC5)oc34)c2)cc(OC)c1OC
InChIInChI=1S/C29H36N8O5/c1-39-22-12-18(13-23(40-2)26(22)41-3)36-16-24(31-17-36)33-28-25-20(14-19(42-25)15-35-9-5-4-6-10-35)32-29(34-28)37-11-7-8-21(37)27(30)38/h12-14,16-17,21H,4-11,15H2,1-3H3,(H2,30,38)(H,32,33,34)/t21-/m0/s1
InChIKeyFMVVPGVHMNWZEH-NRFANRHFSA-N
MW576.66 g/mol
LogP3.62
Rot. Bonds10

About (2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142497936) has the molecular formula C29H36N8O5 and a molecular weight of 576.66 g/mol. Its IUPAC name is (2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID142497936
Molecular FormulaC29H36N8O5
Molecular Weight576.66 g/mol
Exact Mass576.28
IUPAC Name(2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cc(CN5CCCCC5)oc34)c2)cc(OC)c1OC
InChIInChI=1S/C29H36N8O5/c1-39-22-12-18(13-23(40-2)26(22)41-3)36-16-24(31-17-36)33-28-25-20(14-19(42-25)15-35-9-5-4-6-10-35)32-29(34-28)37-11-7-8-21(37)27(30)38/h12-14,16-17,21H,4-11,15H2,1-3H3,(H2,30,38)(H,32,33,34)/t21-/m0/s1
InChIKeyFMVVPGVHMNWZEH-NRFANRHFSA-N
XLogP3.62
TPSA146.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 142497936) is (2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cc(CN5CCCCC5)oc34)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is FMVVPGVHMNWZEH-NRFANRHFSA-N. The full InChI is InChI=1S/C29H36N8O5/c1-39-22-12-18(13-23(40-2)26(22)41-3)36-16-24(31-17-36)33-28-25-20(14-19(42-25)15-35-9-5-4-6-10-35)32-29(34-28)37-11-7-8-21(37)27(30)38/h12-14,16-17,21H,4-11,15H2,1-3H3,(H2,30,38)(H,32,33,34)/t21-/m0/s1.
What are the key properties of (2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142497936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).