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

C18H23N5O — CID 97386796

IUPACN-[[(3S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
SMILESc1cnc(NC[C@H]2OC[C@@H]3CCN(Cc4ccncc4)C[C@@H]32)nc1
InChIInChI=1S/C18H23N5O/c1-5-20-18(21-6-1)22-10-17-16-12-23(9-4-15(16)13-24-17)11-14-2-7-19-8-3-14/h1-3,5-8,15-17H,4,9-13H2,(H,20,21,22)/t15-,16-,17+/m0/s1
InChIKeyAFWJWXPOBTXRGW-YESZJQIVSA-N
MW325.42 g/mol
LogP1.82
Rot. Bonds5

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

N-[[(3S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine (PubChem CID 97386796) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
PubChem CID97386796
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC NameN-[[(3S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
SMILESc1cnc(NC[C@H]2OC[C@@H]3CCN(Cc4ccncc4)C[C@@H]32)nc1
InChIInChI=1S/C18H23N5O/c1-5-20-18(21-6-1)22-10-17-16-12-23(9-4-15(16)13-24-17)11-14-2-7-19-8-3-14/h1-3,5-8,15-17H,4,9-13H2,(H,20,21,22)/t15-,16-,17+/m0/s1
InChIKeyAFWJWXPOBTXRGW-YESZJQIVSA-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-[[(3S,3aR,7aR)-5-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine (CID 97386796) is N-[[(3S,3aR,7aR)-5-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine is c1cnc(NC[C@H]2OC[C@@H]3CCN(Cc4ccncc4)C[C@@H]32)nc1.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is AFWJWXPOBTXRGW-YESZJQIVSA-N. The full InChI is InChI=1S/C18H23N5O/c1-5-20-18(21-6-1)22-10-17-16-12-23(9-4-15(16)13-24-17)11-14-2-7-19-8-3-14/h1-3,5-8,15-17H,4,9-13H2,(H,20,21,22)/t15-,16-,17+/m0/s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine?
N-[[(3S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-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-[[(3S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 97386796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).