tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

C28H35N5O5 — CID 66866124

IUPACtert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(-c2ncnc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c[nH]c23)c(OCC2CC2)c1
InChIInChI=1S/C28H35N5O5/c1-28(2,3)38-27(35)33-11-9-18(10-12-33)32-26(34)21-14-29-25-23(30-16-31-24(21)25)20-8-7-19(36-4)13-22(20)37-15-17-5-6-17/h7-8,13-14,16-18,29H,5-6,9-12,15H2,1-4H3,(H,32,34)
InChIKeyPZGFOEGZTFWGNZ-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.55
Rot. Bonds7

About tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 66866124) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
PubChem CID66866124
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC Nametert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(-c2ncnc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c[nH]c23)c(OCC2CC2)c1
InChIInChI=1S/C28H35N5O5/c1-28(2,3)38-27(35)33-11-9-18(10-12-33)32-26(34)21-14-29-25-23(30-16-31-24(21)25)20-8-7-19(36-4)13-22(20)37-15-17-5-6-17/h7-8,13-14,16-18,29H,5-6,9-12,15H2,1-4H3,(H,32,34)
InChIKeyPZGFOEGZTFWGNZ-UHFFFAOYSA-N
XLogP4.55
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
CID 67955258
tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
CID 66867767
tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
CID 67956076
(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 151075817
4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66866744
4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
CID 174694845
tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate
CID 66866640
4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66867713
tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate
CID 123401853
4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66867346
tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
CID 66867309
ethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 66865733

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (CID 66866124) is tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is COc1ccc(-c2ncnc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c[nH]c23)c(OCC2CC2)c1.
What is the InChIKey of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is PZGFOEGZTFWGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-28(2,3)38-27(35)33-11-9-18(10-12-33)32-26(34)21-14-29-25-23(30-16-31-24(21)25)20-8-7-19(36-4)13-22(20)37-15-17-5-6-17/h7-8,13-14,16-18,29H,5-6,9-12,15H2,1-4H3,(H,32,34).
What are the key properties of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66866124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).