(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide

C24H30N8O4 — CID 137363456

IUPAC(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5C(N)=O)n3)CNCC4)c2)cc(OC)c1OC
InChIInChI=1S/C24H30N8O4/c1-34-18-9-14(10-19(35-2)21(18)36-3)31-12-20(27-13-31)29-24-28-16-6-7-26-11-15(16)23(30-24)32-8-4-5-17(32)22(25)33/h9-10,12-13,17,26H,4-8,11H2,1-3H3,(H2,25,33)(H,28,29,30)/t17-/m0/s1
InChIKeyVACUYUGTXHSURC-KRWDZBQOSA-N
MW494.56 g/mol
LogP1.53
Rot. Bonds8

About (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 137363456) has the molecular formula C24H30N8O4 and a molecular weight of 494.56 g/mol. Its IUPAC name is (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID137363456
Molecular FormulaC24H30N8O4
Molecular Weight494.56 g/mol
Exact Mass494.24
IUPAC Name(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5C(N)=O)n3)CNCC4)c2)cc(OC)c1OC
InChIInChI=1S/C24H30N8O4/c1-34-18-9-14(10-19(35-2)21(18)36-3)31-12-20(27-13-31)29-24-28-16-6-7-26-11-15(16)23(30-24)32-8-4-5-17(32)22(25)33/h9-10,12-13,17,26H,4-8,11H2,1-3H3,(H2,25,33)(H,28,29,30)/t17-/m0/s1
InChIKeyVACUYUGTXHSURC-KRWDZBQOSA-N
XLogP1.53
TPSA141.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 137363456) is (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5C(N)=O)n3)CNCC4)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is VACUYUGTXHSURC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N8O4/c1-34-18-9-14(10-19(35-2)21(18)36-3)31-12-20(27-13-31)29-24-28-16-6-7-26-11-15(16)23(30-24)32-8-4-5-17(32)22(25)33/h9-10,12-13,17,26H,4-8,11H2,1-3H3,(H2,25,33)(H,28,29,30)/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137363456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).