tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C29H39N7O6 — CID 137363056

IUPACtert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC
InChIInChI=1S/C29H39N7O6/c1-29(2,3)42-28(38)34-11-9-20-21(14-34)31-27(33-26(20)36-10-7-8-18(36)16-37)32-24-15-35(17-30-24)19-12-22(39-4)25(41-6)23(13-19)40-5/h12-13,15,17-18,37H,7-11,14,16H2,1-6H3,(H,31,32,33)/t18-/m0/s1
InChIKeyXUSUCRLDROJZEP-SFHVURJKSA-N
MW581.67 g/mol
LogP3.69
Rot. Bonds8

About tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 137363056) has the molecular formula C29H39N7O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID137363056
Molecular FormulaC29H39N7O6
Molecular Weight581.67 g/mol
Exact Mass581.30
IUPAC Nametert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC
InChIInChI=1S/C29H39N7O6/c1-29(2,3)42-28(38)34-11-9-20-21(14-34)31-27(33-26(20)36-10-7-8-18(36)16-37)32-24-15-35(17-30-24)19-12-22(39-4)25(41-6)23(13-19)40-5/h12-13,15,17-18,37H,7-11,14,16H2,1-6H3,(H,31,32,33)/t18-/m0/s1
InChIKeyXUSUCRLDROJZEP-SFHVURJKSA-N
XLogP3.69
TPSA136.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 137363056) is tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.
What is the InChIKey of tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is XUSUCRLDROJZEP-SFHVURJKSA-N. The full InChI is InChI=1S/C29H39N7O6/c1-29(2,3)42-28(38)34-11-9-20-21(14-34)31-27(33-26(20)36-10-7-8-18(36)16-37)32-24-15-35(17-30-24)19-12-22(39-4)25(41-6)23(13-19)40-5/h12-13,15,17-18,37H,7-11,14,16H2,1-6H3,(H,31,32,33)/t18-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 581.67 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 137363056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).