(3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine

C18H26N6O — CID 97387016

IUPAC(3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCN(Cc1cncnc1)[C@@H]1CN(Cc2nccn2C)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C18H26N6O/c1-22-6-5-21-17(22)12-24-11-16(18-15(24)4-3-7-25-18)23(2)10-14-8-19-13-20-9-14/h5-6,8-9,13,15-16,18H,3-4,7,10-12H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeySDIWQSDLPIJTBQ-NUJGCVRESA-N
MW342.45 g/mol
LogP1.07
Rot. Bonds5

About (3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine

(3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (PubChem CID 97387016) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is (3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine.

Molecular Properties

Compound Name(3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
PubChem CID97387016
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name(3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCN(Cc1cncnc1)[C@@H]1CN(Cc2nccn2C)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C18H26N6O/c1-22-6-5-21-17(22)12-24-11-16(18-15(24)4-3-7-25-18)23(2)10-14-8-19-13-20-9-14/h5-6,8-9,13,15-16,18H,3-4,7,10-12H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeySDIWQSDLPIJTBQ-NUJGCVRESA-N
XLogP1.07
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine with MolForge

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Related Compounds

(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97386253
(4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97402865
(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97409918
(3S,3aS,7aR)-1-(cyclopropylmethyl)-N-methyl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97461402
4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine
CID 97510746
3-(Methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 118743452
N-methyl-N-[[7-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]-1-pyrimidin-5-ylmethanamine
CID 118746362
5-[[ethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99946648
N-[(3S,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 134689078
N-[(3R,3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97460440
N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 124820546
N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 134075027

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The IUPAC name of (3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (CID 97387016) is (3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine.
What is the SMILES notation for (3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The canonical SMILES for (3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is CN(Cc1cncnc1)[C@@H]1CN(Cc2nccn2C)[C@@H]2CCCO[C@H]12.
What is the InChIKey of (3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The InChIKey is SDIWQSDLPIJTBQ-NUJGCVRESA-N. The full InChI is InChI=1S/C18H26N6O/c1-22-6-5-21-17(22)12-24-11-16(18-15(24)4-3-7-25-18)23(2)10-14-8-19-13-20-9-14/h5-6,8-9,13,15-16,18H,3-4,7,10-12H2,1-2H3/t15-,16-,18+/m1/s1.
What are the key properties of (3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
(3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine has a molecular weight of 342.45 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is sourced from PubChem (CID 97387016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).