tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

C28H34FN5O4 — CID 67956076

IUPACtert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1[nH]c2c(-c3ccc(F)cc3OCC3CC3)ncnc2c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H34FN5O4/c1-16-22(26(35)33-19-9-11-34(12-10-19)27(36)38-28(2,3)4)24-25(32-16)23(30-15-31-24)20-8-7-18(29)13-21(20)37-14-17-5-6-17/h7-8,13,15,17,19,32H,5-6,9-12,14H2,1-4H3,(H,33,35)
InChIKeyYQYYOHFURXSKTP-UHFFFAOYSA-N
MW523.61 g/mol
LogP4.99
Rot. Bonds6

About tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 67956076) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
PubChem CID67956076
Molecular FormulaC28H34FN5O4
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC Nametert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1[nH]c2c(-c3ccc(F)cc3OCC3CC3)ncnc2c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H34FN5O4/c1-16-22(26(35)33-19-9-11-34(12-10-19)27(36)38-28(2,3)4)24-25(32-16)23(30-15-31-24)20-8-7-18(29)13-21(20)37-14-17-5-6-17/h7-8,13,15,17,19,32H,5-6,9-12,14H2,1-4H3,(H,33,35)
InChIKeyYQYYOHFURXSKTP-UHFFFAOYSA-N
XLogP4.99
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-N-[(3R)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 50991975
4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955713
4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
CID 67956847
N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956197
4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956871
4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3S)-3-hydroxy-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 50992058
4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
CID 67955955
4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4R)-4-hydroxy-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956331
N-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 160591539
4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 50992432
tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate
CID 123401853

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (CID 67956076) is tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-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-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is Cc1[nH]c2c(-c3ccc(F)cc3OCC3CC3)ncnc2c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is YQYYOHFURXSKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-16-22(26(35)33-19-9-11-34(12-10-19)27(36)38-28(2,3)4)24-25(32-16)23(30-15-31-24)20-8-7-18(29)13-21(20)37-14-17-5-6-17/h7-8,13,15,17,19,32H,5-6,9-12,14H2,1-4H3,(H,33,35).
What are the key properties of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 523.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67956076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).