tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate

C21H26N6O3 — CID 164881466

IUPACtert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate
SMILESCOc1ncnc(C2CC2)c1-c1ncc2[nH]c(CN(C)C(=O)OC(C)(C)C)cc2n1
InChIInChI=1S/C21H26N6O3/c1-21(2,3)30-20(28)27(4)10-13-8-14-15(25-13)9-22-18(26-14)16-17(12-6-7-12)23-11-24-19(16)29-5/h8-9,11-12,25H,6-7,10H2,1-5H3
InChIKeyHKIMSXGUQBUYNL-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate

tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate (PubChem CID 164881466) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate
PubChem CID164881466
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Nametert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate
SMILESCOc1ncnc(C2CC2)c1-c1ncc2[nH]c(CN(C)C(=O)OC(C)(C)C)cc2n1
InChIInChI=1S/C21H26N6O3/c1-21(2,3)30-20(28)27(4)10-13-8-14-15(25-13)9-22-18(26-14)16-17(12-6-7-12)23-11-24-19(16)29-5/h8-9,11-12,25H,6-7,10H2,1-5H3
InChIKeyHKIMSXGUQBUYNL-UHFFFAOYSA-N
XLogP3.67
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-(2-(2-methoxypyridin-3-yl)-3H-imidazo[4,5-b]pyridin-6-yl)piperidin-1-yl)-N-methylethanamine
CID 45487354
2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-phenyl-1H-imidazo[4,5-b]pyridine
CID 10149857
2-[2-(4-methoxy-2-pyridinyl)ethyl]-7-methyl-1H-imidazo[4,5-b]pyridine
CID 10171540
phenyl 3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)piperidine-1-carboxylate
CID 18332663
4-N-butyl-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 73775160
1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168833
6-butyl-2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridine
CID 56669739
2-[2-(4-methoxy-2-pyridinyl)ethyl]-5,7-dimethyl-1H-imidazo[4,5-b]pyridine
CID 10286162
4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 49786100
1-(4-((6-(6-methoxypyridin-3-ylamino)-5-(2-methyl-9H-purin-6-yl)pyridin-3-yl)methyl)piperazin-1-yl)ethanone
CID 49786101
methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 59548279
1-[3-[7-(6-Methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68169904

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate (CID 164881466) is tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate is COc1ncnc(C2CC2)c1-c1ncc2[nH]c(CN(C)C(=O)OC(C)(C)C)cc2n1.
What is the InChIKey of tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate?
The InChIKey is HKIMSXGUQBUYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-21(2,3)30-20(28)27(4)10-13-8-14-15(25-13)9-22-18(26-14)16-17(12-6-7-12)23-11-24-19(16)29-5/h8-9,11-12,25H,6-7,10H2,1-5H3.
What are the key properties of tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate has a molecular weight of 410.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 164881466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).