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

C17H22N4OS — CID 97461798

IUPACN-[[(1S,3aR,7aR)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
SMILESc1cnc(NC[C@H]2OC[C@H]3CN(Cc4cccs4)CC[C@H]32)nc1
InChIInChI=1S/C17H22N4OS/c1-3-14(23-8-1)11-21-7-4-15-13(10-21)12-22-16(15)9-20-17-18-5-2-6-19-17/h1-3,5-6,8,13,15-16H,4,7,9-12H2,(H,18,19,20)/t13-,15-,16-/m1/s1
InChIKeyNQDZTHZJBKZFQT-FVQBIDKESA-N
MW330.46 g/mol
LogP2.49
Rot. Bonds5

About N-[[(1S,3aR,7aR)-5-(thiophen-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-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine (PubChem CID 97461798) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-[[(1S,3aR,7aR)-5-(thiophen-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-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
PubChem CID97461798
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-[[(1S,3aR,7aR)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
SMILESc1cnc(NC[C@H]2OC[C@H]3CN(Cc4cccs4)CC[C@H]32)nc1
InChIInChI=1S/C17H22N4OS/c1-3-14(23-8-1)11-21-7-4-15-13(10-21)12-22-16(15)9-20-17-18-5-2-6-19-17/h1-3,5-6,8,13,15-16H,4,7,9-12H2,(H,18,19,20)/t13-,15-,16-/m1/s1
InChIKeyNQDZTHZJBKZFQT-FVQBIDKESA-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-[[(1S,3aR,7aR)-5-(thiophen-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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Related Compounds

N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97461801
N-[[(1R,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828205
N-[[(3R,3aS,7aS)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 124783475
N-[[(1R,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97459894
[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155839751
[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone
CID 97459906
N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide
CID 131697543
N-[[(1R,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97459895
N-[2-[(1R,3aS,7aS)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide
CID 97461824
5-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-2-amine
CID 122151089
N-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-amine
CID 60861984
2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 97487050

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aR,7aR)-5-(thiophen-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-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine (CID 97461798) is N-[[(1S,3aR,7aR)-5-(thiophen-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-(thiophen-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-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine is c1cnc(NC[C@H]2OC[C@H]3CN(Cc4cccs4)CC[C@H]32)nc1.
What is the InChIKey of N-[[(1S,3aR,7aR)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine?
The InChIKey is NQDZTHZJBKZFQT-FVQBIDKESA-N. The full InChI is InChI=1S/C17H22N4OS/c1-3-14(23-8-1)11-21-7-4-15-13(10-21)12-22-16(15)9-20-17-18-5-2-6-19-17/h1-3,5-6,8,13,15-16H,4,7,9-12H2,(H,18,19,20)/t13-,15-,16-/m1/s1.
What are the key properties of N-[[(1S,3aR,7aR)-5-(thiophen-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-(thiophen-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 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-[[(1S,3aR,7aR)-5-(thiophen-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 97461798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).