3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile

C47H44BrN11O6 — CID 157402532

IUPAC3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile
SMILESN#Cc1ccc2nc(Cn3c(=O)n(C4CC4)c4ccncc43)nc(OCC3CCOC3)c2c1.O=c1n(Cc2nc(OCC3CCOC3)c3cc(Br)ccc3n2)c2cnccc2n1C1CC1
InChIInChI=1S/C24H22N6O3.C23H22BrN5O3/c25-10-15-1-4-19-18(9-15)23(33-14-16-6-8-32-13-16)28-22(27-19)12-29-21-11-26-7-5-20(21)30(24(29)31)17-2-3-17;24-15-1-4-18-17(9-15)22(32-13-14-6-8-31-12-14)27-21(26-18)11-28-20-10-25-7-5-19(20)29(23(28)30)16-2-3-16/h1,4-5,7,9,11,16-17H,2-3,6,8,12-14H2;1,4-5,7,9-10,14,16H,2-3,6,8,11-13H2
InChIKeyBNIKHONDWDLAIM-UHFFFAOYSA-N
MW938.84 g/mol
LogP6.51
Rot. Bonds12

About 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile

3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile (PubChem CID 157402532) has the molecular formula C47H44BrN11O6 and a molecular weight of 938.84 g/mol. Its IUPAC name is 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile.

Molecular Properties

Compound Name3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile
PubChem CID157402532
Molecular FormulaC47H44BrN11O6
Molecular Weight938.84 g/mol
Exact Mass937.27
IUPAC Name3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile
SMILESN#Cc1ccc2nc(Cn3c(=O)n(C4CC4)c4ccncc43)nc(OCC3CCOC3)c2c1.O=c1n(Cc2nc(OCC3CCOC3)c3cc(Br)ccc3n2)c2cnccc2n1C1CC1
InChIInChI=1S/C24H22N6O3.C23H22BrN5O3/c25-10-15-1-4-19-18(9-15)23(33-14-16-6-8-32-13-16)28-22(27-19)12-29-21-11-26-7-5-20(21)30(24(29)31)17-2-3-17;24-15-1-4-18-17(9-15)22(32-13-14-6-8-31-12-14)27-21(26-18)11-28-20-10-25-7-5-19(20)29(23(28)30)16-2-3-16/h1,4-5,7,9,11,16-17H,2-3,6,8,12-14H2;1,4-5,7,9-10,14,16H,2-3,6,8,11-13H2
InChIKeyBNIKHONDWDLAIM-UHFFFAOYSA-N
XLogP6.51
TPSA191.91 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.84
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile with MolForge

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Related Compounds

3-[[6-Bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 130230404
3-[[6-Bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 118058548
3-[[7-Bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 118058550
3-[[7-Bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one
CID 118058572
1-Cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 118058601
3-[[6-Bromo-4-(pyridin-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 118058613
2-[(1-Cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile
CID 118058644
1-Cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-pyrazin-2-ylquinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 118058725
2-[(1-Cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-8-carbonitrile
CID 130230493
1-Cyclopropyl-3-[[4-(2-methylpropoxy)-6-[2-[2-oxo-3-[(4-propan-2-yloxyquinazolin-2-yl)methyl]imidazo[4,5-c]pyridin-1-yl]cyclopropyl]quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 130235023
3-[[7-Bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[7-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 157060603
3-[[6-Bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-3-[[4-(oxolan-3-ylmethoxy)-6-(1,3-thiazol-5-yl)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;tributyl(1,3-thiazol-5-yl)stannane
CID 157122007

Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile?
The IUPAC name of 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile (CID 157402532) is 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile.
What is the SMILES notation for 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile?
The canonical SMILES for 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile is N#Cc1ccc2nc(Cn3c(=O)n(C4CC4)c4ccncc43)nc(OCC3CCOC3)c2c1.O=c1n(Cc2nc(OCC3CCOC3)c3cc(Br)ccc3n2)c2cnccc2n1C1CC1.
What is the InChIKey of 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile?
The InChIKey is BNIKHONDWDLAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3.C23H22BrN5O3/c25-10-15-1-4-19-18(9-15)23(33-14-16-6-8-32-13-16)28-22(27-19)12-29-21-11-26-7-5-20(21)30(24(29)31)17-2-3-17;24-15-1-4-18-17(9-15)22(32-13-14-6-8-31-12-14)27-21(26-18)11-28-20-10-25-7-5-19(20)29(23(28)30)16-2-3-16/h1,4-5,7,9,11,16-17H,2-3,6,8,12-14H2;1,4-5,7,9-10,14,16H,2-3,6,8,11-13H2.
What are the key properties of 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile?
3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile has a molecular weight of 938.84 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile is sourced from PubChem (CID 157402532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).