tert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C26H39FN6O3 — CID 170315052

IUPACtert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCC3(CN4CCC(F)C4)CC3)nc3c1CNC3)C2
InChIInChI=1S/C26H39FN6O3/c1-25(2,3)36-24(34)33-18-4-5-19(33)14-32(13-18)22-20-10-28-11-21(20)29-23(30-22)35-16-26(7-8-26)15-31-9-6-17(27)12-31/h17-19,28H,4-16H2,1-3H3
InChIKeyKEBBTWTZMSGOLR-UHFFFAOYSA-N
MW502.64 g/mol
LogP2.87
Rot. Bonds6

About tert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170315052) has the molecular formula C26H39FN6O3 and a molecular weight of 502.64 g/mol. Its IUPAC name is tert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170315052
Molecular FormulaC26H39FN6O3
Molecular Weight502.64 g/mol
Exact Mass502.31
IUPAC Nametert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCC3(CN4CCC(F)C4)CC3)nc3c1CNC3)C2
InChIInChI=1S/C26H39FN6O3/c1-25(2,3)36-24(34)33-18-4-5-19(33)14-32(13-18)22-20-10-28-11-21(20)29-23(30-22)35-16-26(7-8-26)15-31-9-6-17(27)12-31/h17-19,28H,4-16H2,1-3H3
InChIKeyKEBBTWTZMSGOLR-UHFFFAOYSA-N
XLogP2.87
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170315052) is tert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCC3(CN4CCC(F)C4)CC3)nc3c1CNC3)C2.
What is the InChIKey of tert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KEBBTWTZMSGOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN6O3/c1-25(2,3)36-24(34)33-18-4-5-19(33)14-32(13-18)22-20-10-28-11-21(20)29-23(30-22)35-16-26(7-8-26)15-31-9-6-17(27)12-31/h17-19,28H,4-16H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170315052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).