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

C13H20N4O3S — CID 97459910

IUPACN-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1
InChIInChI=1S/C13H20N4O3S/c1-21(18,19)17-6-3-11-10(8-17)9-20-12(11)7-16-13-14-4-2-5-15-13/h2,4-5,10-12H,3,6-9H2,1H3,(H,14,15,16)/t10-,11-,12+/m1/s1
InChIKeyUBFNMCUVGGUFAF-UTUOFQBUSA-N
MW312.39 g/mol
LogP0.19
Rot. Bonds4

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

N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine (PubChem CID 97459910) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
PubChem CID97459910
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC NameN-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1
InChIInChI=1S/C13H20N4O3S/c1-21(18,19)17-6-3-11-10(8-17)9-20-12(11)7-16-13-14-4-2-5-15-13/h2,4-5,10-12H,3,6-9H2,1H3,(H,14,15,16)/t10-,11-,12+/m1/s1
InChIKeyUBFNMCUVGGUFAF-UTUOFQBUSA-N
XLogP0.19
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

8-propylsulfonyl-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118739544
N-[[(3S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 97459971
N-[[(3S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
CID 155902433
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489493
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489494
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98778209
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98778210
N-[[(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 124244461
N-[[(3R,3aS,7aS)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 124783140
N-[[(1R,3aS,7aS)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 124783879
N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131661405
N-[[(1S,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155826902

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine (CID 97459910) is N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine is CS(=O)(=O)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1.
What is the InChIKey of N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine?
The InChIKey is UBFNMCUVGGUFAF-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-21(18,19)17-6-3-11-10(8-17)9-20-12(11)7-16-13-14-4-2-5-15-13/h2,4-5,10-12H,3,6-9H2,1H3,(H,14,15,16)/t10-,11-,12+/m1/s1.
What are the key properties of N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine?
N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine has a molecular weight of 312.39 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 97459910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).