3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one

C43H43FN10O4 — CID 164875460

IUPAC3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cn2c(=O)n(C)c3nccnc32)cc1
InChIInChI=1S/C43H43FN10O4/c1-23-33(44)17-34-32(19-48-51-34)35(23)36-30(26-7-8-26)16-31-37(49-42(58-29-9-13-56-14-10-29)50-39(31)53-21-27-15-28(53)18-47-27)38(36)57-22-25-5-3-24(4-6-25)20-54-41-40(45-11-12-46-41)52(2)43(54)55/h3-6,11-12,16-17,19,26-29,47H,7-10,13-15,18,20-22H2,1-2H3,(H,48,51)/t27-,28-/m0/s1
InChIKeyQYIDVJIHIFISES-NSOVKSMOSA-N
MW782.88 g/mol
LogP5.68
Rot. Bonds10

About 3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one

3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one (PubChem CID 164875460) has the molecular formula C43H43FN10O4 and a molecular weight of 782.88 g/mol. Its IUPAC name is 3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one
PubChem CID164875460
Molecular FormulaC43H43FN10O4
Molecular Weight782.88 g/mol
Exact Mass782.35
IUPAC Name3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cn2c(=O)n(C)c3nccnc32)cc1
InChIInChI=1S/C43H43FN10O4/c1-23-33(44)17-34-32(19-48-51-34)35(23)36-30(26-7-8-26)16-31-37(49-42(58-29-9-13-56-14-10-29)50-39(31)53-21-27-15-28(53)18-47-27)38(36)57-22-25-5-3-24(4-6-25)20-54-41-40(45-11-12-46-41)52(2)43(54)55/h3-6,11-12,16-17,19,26-29,47H,7-10,13-15,18,20-22H2,1-2H3,(H,48,51)/t27-,28-/m0/s1
InChIKeyQYIDVJIHIFISES-NSOVKSMOSA-N
XLogP5.68
TPSA150.13 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.88
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one (CID 164875460) is 3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cn2c(=O)n(C)c3nccnc32)cc1.
What is the InChIKey of 3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one?
The InChIKey is QYIDVJIHIFISES-NSOVKSMOSA-N. The full InChI is InChI=1S/C43H43FN10O4/c1-23-33(44)17-34-32(19-48-51-34)35(23)36-30(26-7-8-26)16-31-37(49-42(58-29-9-13-56-14-10-29)50-39(31)53-21-27-15-28(53)18-47-27)38(36)57-22-25-5-3-24(4-6-25)20-54-41-40(45-11-12-46-41)52(2)43(54)55/h3-6,11-12,16-17,19,26-29,47H,7-10,13-15,18,20-22H2,1-2H3,(H,48,51)/t27-,28-/m0/s1.
What are the key properties of 3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one?
3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one has a molecular weight of 782.88 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 164875460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).