tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate

C23H36N6O2 — CID 91391877

IUPACtert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2CN(c3cc(N[C@@H]4C[C@H]5CC[C@@H]4C5)nc(N)n3)C[C@@H]21
InChIInChI=1S/C23H36N6O2/c1-23(2,3)31-22(30)29-8-4-5-16-12-28(13-18(16)29)20-11-19(26-21(24)27-20)25-17-10-14-6-7-15(17)9-14/h11,14-18H,4-10,12-13H2,1-3H3,(H3,24,25,26,27)/t14-,15+,16+,17+,18-/m0/s1
InChIKeyISOHLMCEHBTREN-TZNCUMHOSA-N
MW428.58 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate

tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate (PubChem CID 91391877) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
PubChem CID91391877
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Nametert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2CN(c3cc(N[C@@H]4C[C@H]5CC[C@@H]4C5)nc(N)n3)C[C@@H]21
InChIInChI=1S/C23H36N6O2/c1-23(2,3)31-22(30)29-8-4-5-16-12-28(13-18(16)29)20-11-19(26-21(24)27-20)25-17-10-14-6-7-15(17)9-14/h11,14-18H,4-10,12-13H2,1-3H3,(H3,24,25,26,27)/t14-,15+,16+,17+,18-/m0/s1
InChIKeyISOHLMCEHBTREN-TZNCUMHOSA-N
XLogP3.49
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-amino-6-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 68548586
6-(3-aminopyrrolidin-1-yl)-4-N-[(1R)-2-bicyclo[2.2.1]heptanyl]pyrimidine-2,4-diamine
CID 68551084
4-N-(2-bicyclo[2.2.1]heptanyl)-6-piperazin-1-ylpyrimidine-2,4-diamine
CID 68543502
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2R)-4-(2-amino-6-cyclopentylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 68545431
tert-butyl 2-(4-aminocyclohexyl)pyrrolidine-1-carboxylate
CID 91798850
tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
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CID 170961242
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
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CID 164666573
tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate (CID 91391877) is tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]2CN(c3cc(N[C@@H]4C[C@H]5CC[C@@H]4C5)nc(N)n3)C[C@@H]21.
What is the InChIKey of tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The InChIKey is ISOHLMCEHBTREN-TZNCUMHOSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-23(2,3)31-22(30)29-8-4-5-16-12-28(13-18(16)29)20-11-19(26-21(24)27-20)25-17-10-14-6-7-15(17)9-14/h11,14-18H,4-10,12-13H2,1-3H3,(H3,24,25,26,27)/t14-,15+,16+,17+,18-/m0/s1.
What are the key properties of tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 428.58 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,7aR)-6-[2-amino-6-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 91391877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).