1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one

C45H46FN9O4 — CID 164875487

IUPAC1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(CN2C(=O)CN(C)c3ncccc32)cc1
InChIInChI=1S/C45H46FN9O4/c1-25-35(46)18-36-34(20-49-52-36)39(25)40-32(28-9-10-28)17-33-41(50-45(59-31-11-14-57-15-12-31)51-43(33)54-22-29-16-30(54)19-48-29)42(40)58-24-27-7-5-26(6-8-27)21-55-37-4-3-13-47-44(37)53(2)23-38(55)56/h3-8,13,17-18,20,28-31,48H,9-12,14-16,19,21-24H2,1-2H3,(H,49,52)/t29-,30-/m0/s1
InChIKeyGIWIBBUBJKNZKY-KYJUHHDHSA-N
MW795.92 g/mol
LogP6.56
Rot. Bonds10

About 1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one

1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 164875487) has the molecular formula C45H46FN9O4 and a molecular weight of 795.92 g/mol. Its IUPAC name is 1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID164875487
Molecular FormulaC45H46FN9O4
Molecular Weight795.92 g/mol
Exact Mass795.37
IUPAC Name1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(CN2C(=O)CN(C)c3ncccc32)cc1
InChIInChI=1S/C45H46FN9O4/c1-25-35(46)18-36-34(20-49-52-36)39(25)40-32(28-9-10-28)17-33-41(50-45(59-31-11-14-57-15-12-31)51-43(33)54-22-29-16-30(54)19-48-29)42(40)58-24-27-7-5-26(6-8-27)21-55-37-4-3-13-47-44(37)53(2)23-38(55)56/h3-8,13,17-18,20,28-31,48H,9-12,14-16,19,21-24H2,1-2H3,(H,49,52)/t29-,30-/m0/s1
InChIKeyGIWIBBUBJKNZKY-KYJUHHDHSA-N
XLogP6.56
TPSA133.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.92
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of 1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one (CID 164875487) is 1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for 1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for 1-[[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]-4-methyl-3H-pyrido[2,3-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)CN(C)c3ncccc32)cc1.
What is the InChIKey of 1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is GIWIBBUBJKNZKY-KYJUHHDHSA-N. The full InChI is InChI=1S/C45H46FN9O4/c1-25-35(46)18-36-34(20-49-52-36)39(25)40-32(28-9-10-28)17-33-41(50-45(59-31-11-14-57-15-12-31)51-43(33)54-22-29-16-30(54)19-48-29)42(40)58-24-27-7-5-26(6-8-27)21-55-37-4-3-13-47-44(37)53(2)23-38(55)56/h3-8,13,17-18,20,28-31,48H,9-12,14-16,19,21-24H2,1-2H3,(H,49,52)/t29-,30-/m0/s1.
What are the key properties of 1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one?
1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 795.92 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]-4-methyl-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 164875487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).