6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one

C35H30F2N6O4S — CID 169135161

IUPAC6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5ncn(C)c(=O)c5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@@H]1C
InChIInChI=1S/C35H30F2N6O4S/c1-5-29(44)42-9-10-43-27(19(42)2)17-26(40-43)33-31(30-24(37)15-21(36)16-28(30)47-12-11-46-4)34-22(8-13-48-34)32(39-33)20-6-7-25-23(14-20)35(45)41(3)18-38-25/h5-8,13-19H,1,9-12H2,2-4H3/t19-/m0/s1
InChIKeyXNJSEYSCXIVUNV-IBGZPJMESA-N
MW668.73 g/mol
LogP6.13
Rot. Bonds8

About 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one

6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one (PubChem CID 169135161) has the molecular formula C35H30F2N6O4S and a molecular weight of 668.73 g/mol. Its IUPAC name is 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one
PubChem CID169135161
Molecular FormulaC35H30F2N6O4S
Molecular Weight668.73 g/mol
Exact Mass668.20
IUPAC Name6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5ncn(C)c(=O)c5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@@H]1C
InChIInChI=1S/C35H30F2N6O4S/c1-5-29(44)42-9-10-43-27(19(42)2)17-26(40-43)33-31(30-24(37)15-21(36)16-28(30)47-12-11-46-4)34-22(8-13-48-34)32(39-33)20-6-7-25-23(14-20)35(45)41(3)18-38-25/h5-8,13-19H,1,9-12H2,2-4H3/t19-/m0/s1
InChIKeyXNJSEYSCXIVUNV-IBGZPJMESA-N
XLogP6.13
TPSA104.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.73
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one with MolForge

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Related Compounds

CID 169134691
CID 169134691
CID 169135003
CID 169135003
CID 175679044
CID 175679044
CID 169133887
CID 169133887
CID 169133893
CID 169133893
CID 169133898
CID 169133898
CID 169133900
CID 169133900
CID 169133906
CID 169133906
CID 169133910
CID 169133910
CID 169133922
CID 169133922
CID 169133925
CID 169133925
CID 169133926
CID 169133926

Frequently Asked Questions

What is the IUPAC name of 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one?
The IUPAC name of 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one (CID 169135161) is 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one.
What is the SMILES notation for 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one?
The canonical SMILES for 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5ncn(C)c(=O)c5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@@H]1C.
What is the InChIKey of 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one?
The InChIKey is XNJSEYSCXIVUNV-IBGZPJMESA-N. The full InChI is InChI=1S/C35H30F2N6O4S/c1-5-29(44)42-9-10-43-27(19(42)2)17-26(40-43)33-31(30-24(37)15-21(36)16-28(30)47-12-11-46-4)34-22(8-13-48-34)32(39-33)20-6-7-25-23(14-20)35(45)41(3)18-38-25/h5-8,13-19H,1,9-12H2,2-4H3/t19-/m0/s1.
What are the key properties of 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one?
6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one has a molecular weight of 668.73 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one is sourced from PubChem (CID 169135161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).