4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride

C19H15ClFN7OS — CID 167021185

IUPAC4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride
SMILES[H]/N=C(\Cl)c1c(N)ncnc1NCc1nc2scc(C)c2c(=O)n1-c1ccccc1F
InChIInChI=1S/C19H15ClFN7OS/c1-9-7-30-18-13(9)19(29)28(11-5-3-2-4-10(11)21)12(27-18)6-24-17-14(15(20)22)16(23)25-8-26-17/h2-5,7-8,22H,6H2,1H3,(H3,23,24,25,26)/b22-15-
InChIKeyMBOCGAMGEOZICU-JCMHNJIXSA-N
MW443.90 g/mol
LogP3.44
Rot. Bonds5

About 4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride

4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride (PubChem CID 167021185) has the molecular formula C19H15ClFN7OS and a molecular weight of 443.90 g/mol. Its IUPAC name is 4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride.

Molecular Properties

Compound Name4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride
PubChem CID167021185
Molecular FormulaC19H15ClFN7OS
Molecular Weight443.90 g/mol
Exact Mass443.07
IUPAC Name4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride
SMILES[H]/N=C(\Cl)c1c(N)ncnc1NCc1nc2scc(C)c2c(=O)n1-c1ccccc1F
InChIInChI=1S/C19H15ClFN7OS/c1-9-7-30-18-13(9)19(29)28(11-5-3-2-4-10(11)21)12(27-18)6-24-17-14(15(20)22)16(23)25-8-26-17/h2-5,7-8,22H,6H2,1H3,(H3,23,24,25,26)/b22-15-
InChIKeyMBOCGAMGEOZICU-JCMHNJIXSA-N
XLogP3.44
TPSA122.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.90
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium
CID 163462191
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 126756112
6-[[[6-amino-5-(3-fluoro-5-nitrosobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 146419103
2-[[[6-amino-5-(cyclopropanecarboximidoyl)pyrimidin-4-yl]amino]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
CID 143832673
3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
CID 144752556
2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 161206565
2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 58158341
3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane
CID 144620402
2-[[4-amino-3-(3-chloro-4-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 159048297
2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 58158178
2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one
CID 166988304
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
CID 144620455

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride?
The IUPAC name of 4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride (CID 167021185) is 4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride.
What is the SMILES notation for 4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride?
The canonical SMILES for 4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride is [H]/N=C(\Cl)c1c(N)ncnc1NCc1nc2scc(C)c2c(=O)n1-c1ccccc1F.
What is the InChIKey of 4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride?
The InChIKey is MBOCGAMGEOZICU-JCMHNJIXSA-N. The full InChI is InChI=1S/C19H15ClFN7OS/c1-9-7-30-18-13(9)19(29)28(11-5-3-2-4-10(11)21)12(27-18)6-24-17-14(15(20)22)16(23)25-8-26-17/h2-5,7-8,22H,6H2,1H3,(H3,23,24,25,26)/b22-15-.
What are the key properties of 4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride?
4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride has a molecular weight of 443.90 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride is sourced from PubChem (CID 167021185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).