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

C17H24N6O — CID 97460042

IUPACN-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
SMILESCn1ccnc1CN1CC[C@H]2CO[C@H](CNc3ncccn3)[C@H]2C1
InChIInChI=1S/C17H24N6O/c1-22-8-6-18-16(22)11-23-7-3-13-12-24-15(14(13)10-23)9-21-17-19-4-2-5-20-17/h2,4-6,8,13-15H,3,7,9-12H2,1H3,(H,19,20,21)/t13-,14-,15+/m0/s1
InChIKeyUUUHBQNFSLTKBI-SOUVJXGZSA-N
MW328.42 g/mol
LogP1.16
Rot. Bonds5

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

N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine (PubChem CID 97460042) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
PubChem CID97460042
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC NameN-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
SMILESCn1ccnc1CN1CC[C@H]2CO[C@H](CNc3ncccn3)[C@H]2C1
InChIInChI=1S/C17H24N6O/c1-22-8-6-18-16(22)11-23-7-3-13-12-24-15(14(13)10-23)9-21-17-19-4-2-5-20-17/h2,4-6,8,13-15H,3,7,9-12H2,1H3,(H,19,20,21)/t13-,14-,15+/m0/s1
InChIKeyUUUHBQNFSLTKBI-SOUVJXGZSA-N
XLogP1.16
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine (CID 97460042) is N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine is Cn1ccnc1CN1CC[C@H]2CO[C@H](CNc3ncccn3)[C@H]2C1.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is UUUHBQNFSLTKBI-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H24N6O/c1-22-8-6-18-16(22)11-23-7-3-13-12-24-15(14(13)10-23)9-21-17-19-4-2-5-20-17/h2,4-6,8,13-15H,3,7,9-12H2,1H3,(H,19,20,21)/t13-,14-,15+/m0/s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine?
N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 328.42 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 97460042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).