3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C26H30FN7OS — CID 23585274

IUPAC3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN1CCCN(c2ccc(Nc3nc(NC4C5C=CC(C5)C4C(N)=O)c4sccc4n3)cc2F)CC1
InChIInChI=1S/C26H30FN7OS/c1-33-8-2-9-34(11-10-33)20-6-5-17(14-18(20)27)29-26-30-19-7-12-36-23(19)25(32-26)31-22-16-4-3-15(13-16)21(22)24(28)35/h3-7,12,14-16,21-22H,2,8-11,13H2,1H3,(H2,28,35)(H2,29,30,31,32)
InChIKeyZNZMQOZFWQCDGN-UHFFFAOYSA-N
MW507.64 g/mol
LogP3.80
Rot. Bonds6

About 3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 23585274) has the molecular formula C26H30FN7OS and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID23585274
Molecular FormulaC26H30FN7OS
Molecular Weight507.64 g/mol
Exact Mass507.22
IUPAC Name3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN1CCCN(c2ccc(Nc3nc(NC4C5C=CC(C5)C4C(N)=O)c4sccc4n3)cc2F)CC1
InChIInChI=1S/C26H30FN7OS/c1-33-8-2-9-34(11-10-33)20-6-5-17(14-18(20)27)29-26-30-19-7-12-36-23(19)25(32-26)31-22-16-4-3-15(13-16)21(22)24(28)35/h3-7,12,14-16,21-22H,2,8-11,13H2,1H3,(H2,28,35)(H2,29,30,31,32)
InChIKeyZNZMQOZFWQCDGN-UHFFFAOYSA-N
XLogP3.80
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 23585274) is 3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CN1CCCN(c2ccc(Nc3nc(NC4C5C=CC(C5)C4C(N)=O)c4sccc4n3)cc2F)CC1.
What is the InChIKey of 3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is ZNZMQOZFWQCDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7OS/c1-33-8-2-9-34(11-10-33)20-6-5-17(14-18(20)27)29-26-30-19-7-12-36-23(19)25(32-26)31-22-16-4-3-15(13-16)21(22)24(28)35/h3-7,12,14-16,21-22H,2,8-11,13H2,1H3,(H2,28,35)(H2,29,30,31,32).
What are the key properties of 3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 23585274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).