4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C28H27N5O3 — CID 169102343

IUPAC4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESC[C@@H](c1ncccn1)N(Cc1ccc(C2COC2)cc1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3
InChIInChI=1S/C28H27N5O3/c1-17(27-30-9-2-10-31-27)33(12-18-3-5-19(6-4-18)21-13-35-14-21)28(34)20-7-8-25-22(11-20)23-15-36-16-24(23)26(29)32-25/h2-11,17,21H,12-16H2,1H3,(H2,29,32)/t17-/m0/s1
InChIKeyABMIXEMWZMRGQL-KRWDZBQOSA-N
MW481.56 g/mol
LogP4.15
Rot. Bonds6

About 4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 169102343) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
PubChem CID169102343
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESC[C@@H](c1ncccn1)N(Cc1ccc(C2COC2)cc1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3
InChIInChI=1S/C28H27N5O3/c1-17(27-30-9-2-10-31-27)33(12-18-3-5-19(6-4-18)21-13-35-14-21)28(34)20-7-8-25-22(11-20)23-15-36-16-24(23)26(29)32-25/h2-11,17,21H,12-16H2,1H3,(H2,29,32)/t17-/m0/s1
InChIKeyABMIXEMWZMRGQL-KRWDZBQOSA-N
XLogP4.15
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-[(6-chloropyridazin-3-yl)methyl]-N-(1-pyrimidin-2-ylethyl)-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 175487766
4-amino-N-(1-pyrimidin-2-ylethyl)-N-([1,3]thiazolo[4,5-c]pyridin-2-ylmethyl)-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 170700309
2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide
CID 166709785
4-amino-N-[[5-(difluoromethyl)-2-pyridinyl]methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-2,3-dihydro-1H-cyclopenta[c]quinoline-8-carboxamide
CID 163382655
4-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-fluoropropan-2-yl)-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 163383193
2-amino-N-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830805
2-amino-3-methyl-N-[[5-(oxan-4-yl)-2-pyridinyl]methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830132
2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide
CID 166709907
2-amino-N-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830648
2-amino-N-[(6-cyano-2-methyl-3-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830417
2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830834
2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830214

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 169102343) is 4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is C[C@@H](c1ncccn1)N(Cc1ccc(C2COC2)cc1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3.
What is the InChIKey of 4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The InChIKey is ABMIXEMWZMRGQL-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-17(27-30-9-2-10-31-27)33(12-18-3-5-19(6-4-18)21-13-35-14-21)28(34)20-7-8-25-22(11-20)23-15-36-16-24(23)26(29)32-25/h2-11,17,21H,12-16H2,1H3,(H2,29,32)/t17-/m0/s1.
What are the key properties of 4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 169102343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).