N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine

C20H23N5O — CID 133137656

IUPACN-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine
SMILESc1cnc(NC[C@@H]2CO[C@H]3CN(Cc4cccc5[nH]ccc45)C[C@@H]23)nc1
InChIInChI=1S/C20H23N5O/c1-3-14(16-5-8-21-18(16)4-1)10-25-11-17-15(13-26-19(17)12-25)9-24-20-22-6-2-7-23-20/h1-8,15,17,19,21H,9-13H2,(H,22,23,24)/t15-,17+,19+/m1/s1
InChIKeyNGNBPUZYQDICHX-AYBZRNKSSA-N
MW349.44 g/mol
LogP2.52
Rot. Bonds5

About N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine

N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine (PubChem CID 133137656) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine
PubChem CID133137656
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC NameN-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine
SMILESc1cnc(NC[C@@H]2CO[C@H]3CN(Cc4cccc5[nH]ccc45)C[C@@H]23)nc1
InChIInChI=1S/C20H23N5O/c1-3-14(16-5-8-21-18(16)4-1)10-25-11-17-15(13-26-19(17)12-25)9-24-20-22-6-2-7-23-20/h1-8,15,17,19,21H,9-13H2,(H,22,23,24)/t15-,17+,19+/m1/s1
InChIKeyNGNBPUZYQDICHX-AYBZRNKSSA-N
XLogP2.52
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine with MolForge

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Related Compounds

3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155834923
N-[[(3R,3aR,6aR)-5-[(3-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine
CID 124782933
[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone
CID 124794423
3-[4-(1H-indol-4-ylmethyl)morpholin-2-yl]-N-methylpyrazin-2-amine
CID 110113025
[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 133136955
(4aS,7aS)-6-(1H-indol-4-ylmethyl)-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110140035
N-(1H-indol-4-ylmethyl)-4-methylpyrimidin-2-amine
CID 146147973
4-[[(3S)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methyl]-1H-indole
CID 124940343
4-(piperazin-1-ylmethyl)-1H-indole;dihydrochloride
CID 134690852
2-[1-(1H-indol-4-ylmethyl)piperidin-3-yl]-1,3-thiazole
CID 155986420
3-[[(3S)-1-(1H-indol-4-ylmethyl)piperidin-3-yl]methyl]pyrazin-2-amine
CID 129490933
(7R)-N-cyclopropyl-5-(1H-indol-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-7-carboxamide
CID 124786935

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine (CID 133137656) is N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine is c1cnc(NC[C@@H]2CO[C@H]3CN(Cc4cccc5[nH]ccc45)C[C@@H]23)nc1.
What is the InChIKey of N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is NGNBPUZYQDICHX-AYBZRNKSSA-N. The full InChI is InChI=1S/C20H23N5O/c1-3-14(16-5-8-21-18(16)4-1)10-25-11-17-15(13-26-19(17)12-25)9-24-20-22-6-2-7-23-20/h1-8,15,17,19,21H,9-13H2,(H,22,23,24)/t15-,17+,19+/m1/s1.
What are the key properties of N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine?
N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 349.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 133137656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).