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

C24H26N8O4 — CID 137363504

IUPAC(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cnccc34)c2)cc(OC)c1OC
InChIInChI=1S/C24H26N8O4/c1-34-18-9-14(10-19(35-2)21(18)36-3)31-12-20(27-13-31)29-23-15-6-7-26-11-16(15)28-24(30-23)32-8-4-5-17(32)22(25)33/h6-7,9-13,17H,4-5,8H2,1-3H3,(H2,25,33)(H,28,29,30)/t17-/m0/s1
InChIKeyDPKNEBVZQLVGCY-KRWDZBQOSA-N
MW490.52 g/mol
LogP2.43
Rot. Bonds8

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

(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 137363504) has the molecular formula C24H26N8O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID137363504
Molecular FormulaC24H26N8O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Name(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cnccc34)c2)cc(OC)c1OC
InChIInChI=1S/C24H26N8O4/c1-34-18-9-14(10-19(35-2)21(18)36-3)31-12-20(27-13-31)29-23-15-6-7-26-11-16(15)28-24(30-23)32-8-4-5-17(32)22(25)33/h6-7,9-13,17H,4-5,8H2,1-3H3,(H2,25,33)(H,28,29,30)/t17-/m0/s1
InChIKeyDPKNEBVZQLVGCY-KRWDZBQOSA-N
XLogP2.43
TPSA142.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 137363504) is (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cnccc34)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is DPKNEBVZQLVGCY-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26N8O4/c1-34-18-9-14(10-19(35-2)21(18)36-3)31-12-20(27-13-31)29-23-15-6-7-26-11-16(15)28-24(30-23)32-8-4-5-17(32)22(25)33/h6-7,9-13,17H,4-5,8H2,1-3H3,(H2,25,33)(H,28,29,30)/t17-/m0/s1.
What are the key properties of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 490.52 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137363504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).