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

C20H28N6O2 — CID 131685567

IUPAC2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide
SMILESCCn1cc(CN2CC[C@@H]3[C@@H](CO[C@H]3CC(=O)NCc3ncccn3)C2)cn1
InChIInChI=1S/C20H28N6O2/c1-2-26-12-15(9-24-26)11-25-7-4-17-16(13-25)14-28-18(17)8-20(27)23-10-19-21-5-3-6-22-19/h3,5-6,9,12,16-18H,2,4,7-8,10-11,13-14H2,1H3,(H,23,27)/t16-,17-,18+/m1/s1
InChIKeyDJGVHQDKNFFJQC-KURKYZTESA-N
MW384.48 g/mol
LogP1.24
Rot. Bonds7

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

2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide (PubChem CID 131685567) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide
PubChem CID131685567
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide
SMILESCCn1cc(CN2CC[C@@H]3[C@@H](CO[C@H]3CC(=O)NCc3ncccn3)C2)cn1
InChIInChI=1S/C20H28N6O2/c1-2-26-12-15(9-24-26)11-25-7-4-17-16(13-25)14-28-18(17)8-20(27)23-10-19-21-5-3-6-22-19/h3,5-6,9,12,16-18H,2,4,7-8,10-11,13-14H2,1H3,(H,23,27)/t16-,17-,18+/m1/s1
InChIKeyDJGVHQDKNFFJQC-KURKYZTESA-N
XLogP1.24
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
CID 97460041
2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide
CID 131685413
2-[(1S,3aR,7aR)-5-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-[(5-methylpyrimidin-2-yl)methyl]acetamide
CID 131685542
N-[(4-fluoro-1-{pyrazolo[1,5-a]pyrimidin-5-yl}piperidin-4-yl)methyl]oxolane-3-carboxamide
CID 166600954
7-(Pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
CID 72896615
(5R)-9-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-9-azaspiro[4.5]decan-8-one
CID 97136160
(5S)-9-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-oxa-9-azaspiro[4.5]decan-8-one
CID 97136161
N-[[(3S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 97362609
(3aR,7R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97387634
2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 97474288
[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrimidin-2-ylmethanone
CID 97474589
2-[(1R,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone
CID 97474653

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide?
The IUPAC name of 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide (CID 131685567) is 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide is CCn1cc(CN2CC[C@@H]3[C@@H](CO[C@H]3CC(=O)NCc3ncccn3)C2)cn1.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide?
The InChIKey is DJGVHQDKNFFJQC-KURKYZTESA-N. The full InChI is InChI=1S/C20H28N6O2/c1-2-26-12-15(9-24-26)11-25-7-4-17-16(13-25)14-28-18(17)8-20(27)23-10-19-21-5-3-6-22-19/h3,5-6,9,12,16-18H,2,4,7-8,10-11,13-14H2,1H3,(H,23,27)/t16-,17-,18+/m1/s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide?
2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide has a molecular weight of 384.48 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyrimidin-2-ylmethyl)acetamide is sourced from PubChem (CID 131685567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).