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

C17H22N4O2 — CID 97460479

IUPAC(3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCN(Cc1ccco1)[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C17H22N4O2/c1-20(11-13-5-2-9-22-13)15-12-21(17-18-7-4-8-19-17)14-6-3-10-23-16(14)15/h2,4-5,7-9,14-16H,3,6,10-12H2,1H3/t14-,15-,16+/m1/s1
InChIKeyXNFZLWZDWVHXSS-OAGGEKHMSA-N
MW314.39 g/mol
LogP1.94
Rot. Bonds4

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

(3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (PubChem CID 97460479) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine.

Molecular Properties

Compound Name(3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
PubChem CID97460479
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCN(Cc1ccco1)[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C17H22N4O2/c1-20(11-13-5-2-9-22-13)15-12-21(17-18-7-4-8-19-17)14-6-3-10-23-16(14)15/h2,4-5,7-9,14-16H,3,6,10-12H2,1H3/t14-,15-,16+/m1/s1
InChIKeyXNFZLWZDWVHXSS-OAGGEKHMSA-N
XLogP1.94
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid
CID 171694199
(3R,3aS,7aR)-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97379111
(4aS,8R,8aS)-6-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97379872
(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97364581
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97379863
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379870
[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone
CID 131653387
(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 127023606
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155831859
(3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 133135799
(3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97460501
(3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124794268

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The IUPAC name of (3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (CID 97460479) is (3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-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-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The canonical SMILES for (3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is CN(Cc1ccco1)[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of (3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The InChIKey is XNFZLWZDWVHXSS-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-20(11-13-5-2-9-22-13)15-12-21(17-18-7-4-8-19-17)14-6-3-10-23-16(14)15/h2,4-5,7-9,14-16H,3,6,10-12H2,1H3/t14-,15-,16+/m1/s1.
What are the key properties of (3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
(3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine has a molecular weight of 314.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is sourced from PubChem (CID 97460479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).