[(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone

C17H25N5O2 — CID 124817399

IUPAC[(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@@H]2C[C@H]3CCN(c4ncccn4)C[C@@H]3O2)CC1
InChIInChI=1S/C17H25N5O2/c1-20-7-9-21(10-8-20)16(23)14-11-13-3-6-22(12-15(13)24-14)17-18-4-2-5-19-17/h2,4-5,13-15H,3,6-12H2,1H3/t13-,14+,15+/m1/s1
InChIKeyLBLRMKQTRHVXAQ-ILXRZTDVSA-N
MW331.42 g/mol
LogP0.23
Rot. Bonds2

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

[(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 124817399) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is [(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID124817399
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name[(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@@H]2C[C@H]3CCN(c4ncccn4)C[C@@H]3O2)CC1
InChIInChI=1S/C17H25N5O2/c1-20-7-9-21(10-8-20)16(23)14-11-13-3-6-22(12-15(13)24-14)17-18-4-2-5-19-17/h2,4-5,13-15H,3,6-12H2,1H3/t13-,14+,15+/m1/s1
InChIKeyLBLRMKQTRHVXAQ-ILXRZTDVSA-N
XLogP0.23
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[(2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 124813569
[(2R,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023127
[(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 171695621
[(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155860352
(2S,3aR,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124789049
(2R,3aS,7aS)-N-(oxan-4-ylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366487
(2S,3aS,7aS)-N-(2-pyridin-4-ylethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366837
(2R,3aS,7aS)-N-(2-pyridin-4-ylethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388525
(1-methylpyrrolidin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110855027
[(2R,3aS,7aR)-6-(6-methylpyridazin-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831711
(4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium
CID 140738693
[(2R,3aS,7aR)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366906

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 124817399) is [(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@@H]2C[C@H]3CCN(c4ncccn4)C[C@@H]3O2)CC1.
What is the InChIKey of [(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LBLRMKQTRHVXAQ-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-20-7-9-21(10-8-20)16(23)14-11-13-3-6-22(12-15(13)24-14)17-18-4-2-5-19-17/h2,4-5,13-15H,3,6-12H2,1H3/t13-,14+,15+/m1/s1.
What are the key properties of [(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 331.42 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 124817399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).