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

C17H22N4OS — CID 97460040

IUPACN-[[(3S,3aR,7aR)-5-(thiophen-3-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(Cc4ccsc4)C[C@@H]32)nc1
InChIInChI=1S/C17H22N4OS/c1-4-18-17(19-5-1)20-8-16-15-10-21(6-2-14(15)11-22-16)9-13-3-7-23-12-13/h1,3-5,7,12,14-16H,2,6,8-11H2,(H,18,19,20)/t14-,15-,16+/m0/s1
InChIKeyWCVANZALCXJPHE-HRCADAONSA-N
MW330.46 g/mol
LogP2.49
Rot. Bonds5

About N-[[(3S,3aR,7aR)-5-(thiophen-3-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-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine (PubChem CID 97460040) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-(thiophen-3-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-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
PubChem CID97460040
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-[[(3S,3aR,7aR)-5-(thiophen-3-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(Cc4ccsc4)C[C@@H]32)nc1
InChIInChI=1S/C17H22N4OS/c1-4-18-17(19-5-1)20-8-16-15-10-21(6-2-14(15)11-22-16)9-13-3-7-23-12-13/h1,3-5,7,12,14-16H,2,6,8-11H2,(H,18,19,20)/t14-,15-,16+/m0/s1
InChIKeyWCVANZALCXJPHE-HRCADAONSA-N
XLogP2.49
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3S,3aR,7aR)-5-(thiophen-3-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-(thiophen-3-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-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine (CID 97460040) is N-[[(3S,3aR,7aR)-5-(thiophen-3-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-(thiophen-3-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-(thiophen-3-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(Cc4ccsc4)C[C@@H]32)nc1.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is WCVANZALCXJPHE-HRCADAONSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-4-18-17(19-5-1)20-8-16-15-10-21(6-2-14(15)11-22-16)9-13-3-7-23-12-13/h1,3-5,7,12,14-16H,2,6,8-11H2,(H,18,19,20)/t14-,15-,16+/m0/s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-(thiophen-3-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-(thiophen-3-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 330.46 g/mol, XLogP of 2.49, 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-(thiophen-3-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 97460040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).