tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C19H26FN5O4 — CID 156843669

IUPACtert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C19H26FN5O4/c1-12(20)16(26)24-8-6-23(7-9-24)15-13-10-25(18(27)29-19(2,3)4)11-14(13)21-17(22-15)28-5/h1,6-11H2,2-5H3
InChIKeyWBMZWZVRDVICHA-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.87
Rot. Bonds3

About tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 156843669) has the molecular formula C19H26FN5O4 and a molecular weight of 407.45 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID156843669
Molecular FormulaC19H26FN5O4
Molecular Weight407.45 g/mol
Exact Mass407.20
IUPAC Nametert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C19H26FN5O4/c1-12(20)16(26)24-8-6-23(7-9-24)15-13-10-25(18(27)29-19(2,3)4)11-14(13)21-17(22-15)28-5/h1,6-11H2,2-5H3
InChIKeyWBMZWZVRDVICHA-UHFFFAOYSA-N
XLogP1.87
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023383
Tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023390
tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023393
tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023504
tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162467073
tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 166141796
tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 166819396
Tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 174329492
Tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 174329494
Tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate
CID 174329564
2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 156843274
2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 156843310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 156843669) is tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(C(=O)OC(C)(C)C)C3)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is WBMZWZVRDVICHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O4/c1-12(20)16(26)24-8-6-23(7-9-24)15-13-10-25(18(27)29-19(2,3)4)11-14(13)21-17(22-15)28-5/h1,6-11H2,2-5H3.
What are the key properties of tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 156843669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).