[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone

C18H22N4O3 — CID 97459906

IUPAC[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@H]3[C@@H](CO[C@H]3CNc3ncccn3)C2)o1
InChIInChI=1S/C18H22N4O3/c1-12-3-4-15(25-12)17(23)22-8-5-14-13(10-22)11-24-16(14)9-21-18-19-6-2-7-20-18/h2-4,6-7,13-14,16H,5,8-11H2,1H3,(H,19,20,21)/t13-,14-,16+/m1/s1
InChIKeyLGIKBLTZIAGHBK-FMKPAKJESA-N
MW342.40 g/mol
LogP1.97
Rot. Bonds4

About [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone

[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 97459906) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone
PubChem CID97459906
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@H]3[C@@H](CO[C@H]3CNc3ncccn3)C2)o1
InChIInChI=1S/C18H22N4O3/c1-12-3-4-15(25-12)17(23)22-8-5-14-13(10-22)11-24-16(14)9-21-18-19-6-2-7-20-18/h2-4,6-7,13-14,16H,5,8-11H2,1H3,(H,19,20,21)/t13-,14-,16+/m1/s1
InChIKeyLGIKBLTZIAGHBK-FMKPAKJESA-N
XLogP1.97
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone with MolForge

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Related Compounds

N-[[(1S,3aR,7aR)-5-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 97461784
N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide
CID 97461824
[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155839751
N-[[(1R,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828205
(1S,3aS,7aS)-N-cyclopropyl-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155837056
1-[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 155834230
N-[[(1R,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97459894
[3-(methylamino)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 81466961
N-[[(1S,3aR,7aR)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97461798
(5-methylfuran-2-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 97477842
N-[[(1R,3aS,7aS)-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 97365058
N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97461801

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone (CID 97459906) is [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2CC[C@@H]3[C@@H](CO[C@H]3CNc3ncccn3)C2)o1.
What is the InChIKey of [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is LGIKBLTZIAGHBK-FMKPAKJESA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-3-4-15(25-12)17(23)22-8-5-14-13(10-22)11-24-16(14)9-21-18-19-6-2-7-20-18/h2-4,6-7,13-14,16H,5,8-11H2,1H3,(H,19,20,21)/t13-,14-,16+/m1/s1.
What are the key properties of [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone?
[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 342.40 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 97459906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).