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

C17H25N5O3 — CID 97388012

IUPAC[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC[C@@H]2[C@@H](CO[C@@H]2CNc2ncccn2)C1
InChIInChI=1S/C17H25N5O3/c23-17(21-6-8-24-9-7-21)22-5-2-14-13(11-22)12-25-15(14)10-20-16-18-3-1-4-19-16/h1,3-4,13-15H,2,5-12H2,(H,18,19,20)/t13-,14-,15-/m1/s1
InChIKeyNRNRUSMWASQASO-RBSFLKMASA-N
MW347.42 g/mol
LogP0.68
Rot. Bonds3

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

[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone (PubChem CID 97388012) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone
PubChem CID97388012
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC[C@@H]2[C@@H](CO[C@@H]2CNc2ncccn2)C1
InChIInChI=1S/C17H25N5O3/c23-17(21-6-8-24-9-7-21)22-5-2-14-13(11-22)12-25-15(14)10-20-16-18-3-1-4-19-16/h1,3-4,13-15H,2,5-12H2,(H,18,19,20)/t13-,14-,15-/m1/s1
InChIKeyNRNRUSMWASQASO-RBSFLKMASA-N
XLogP0.68
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone (CID 97388012) is [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CC[C@@H]2[C@@H](CO[C@@H]2CNc2ncccn2)C1.
What is the InChIKey of [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is NRNRUSMWASQASO-RBSFLKMASA-N. The full InChI is InChI=1S/C17H25N5O3/c23-17(21-6-8-24-9-7-21)22-5-2-14-13(11-22)12-25-15(14)10-20-16-18-3-1-4-19-16/h1,3-4,13-15H,2,5-12H2,(H,18,19,20)/t13-,14-,15-/m1/s1.
What are the key properties of [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone?
[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 347.42 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 97388012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).