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

C18H23N5O — CID 98777627

IUPACN-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
SMILESc1ccc(CN2CC[C@@H]3[C@@H](CO[C@@H]3CNc3ncccn3)C2)nc1
InChIInChI=1S/C18H23N5O/c1-2-6-19-15(4-1)12-23-9-5-16-14(11-23)13-24-17(16)10-22-18-20-7-3-8-21-18/h1-4,6-8,14,16-17H,5,9-13H2,(H,20,21,22)/t14-,16-,17-/m1/s1
InChIKeyWBUXHAKEJIKEAZ-DJIMGWMZSA-N
MW325.42 g/mol
LogP1.82
Rot. Bonds5

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

N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine (PubChem CID 98777627) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
PubChem CID98777627
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC NameN-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
SMILESc1ccc(CN2CC[C@@H]3[C@@H](CO[C@@H]3CNc3ncccn3)C2)nc1
InChIInChI=1S/C18H23N5O/c1-2-6-19-15(4-1)12-23-9-5-16-14(11-23)13-24-17(16)10-22-18-20-7-3-8-21-18/h1-4,6-8,14,16-17H,5,9-13H2,(H,20,21,22)/t14-,16-,17-/m1/s1
InChIKeyWBUXHAKEJIKEAZ-DJIMGWMZSA-N
XLogP1.82
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-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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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine (CID 98777627) is N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-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-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine is c1ccc(CN2CC[C@@H]3[C@@H](CO[C@@H]3CNc3ncccn3)C2)nc1.
What is the InChIKey of N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine?
The InChIKey is WBUXHAKEJIKEAZ-DJIMGWMZSA-N. The full InChI is InChI=1S/C18H23N5O/c1-2-6-19-15(4-1)12-23-9-5-16-14(11-23)13-24-17(16)10-22-18-20-7-3-8-21-18/h1-4,6-8,14,16-17H,5,9-13H2,(H,20,21,22)/t14-,16-,17-/m1/s1.
What are the key properties of N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine?
N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine has a molecular weight of 325.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 98777627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).