N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

C23H16ClFN6OS — CID 176628767

IUPACN-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)ncc(N)c2c1NC(=O)c1csc2cncnc12
InChIInChI=1S/C23H16ClFN6OS/c1-11-5-6-12-18(15(26)7-28-22(12)30-16-4-2-3-14(24)19(16)25)20(11)31-23(32)13-9-33-17-8-27-10-29-21(13)17/h2-10H,26H2,1H3,(H,28,30)(H,31,32)
InChIKeyROUMGTZEAQJFKZ-UHFFFAOYSA-N
MW478.94 g/mol
LogP5.92
Rot. Bonds4

About N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 176628767) has the molecular formula C23H16ClFN6OS and a molecular weight of 478.94 g/mol. Its IUPAC name is N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID176628767
Molecular FormulaC23H16ClFN6OS
Molecular Weight478.94 g/mol
Exact Mass478.08
IUPAC NameN-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)ncc(N)c2c1NC(=O)c1csc2cncnc12
InChIInChI=1S/C23H16ClFN6OS/c1-11-5-6-12-18(15(26)7-28-22(12)30-16-4-2-3-14(24)19(16)25)20(11)31-23(32)13-9-33-17-8-27-10-29-21(13)17/h2-10H,26H2,1H3,(H,28,30)(H,31,32)
InChIKeyROUMGTZEAQJFKZ-UHFFFAOYSA-N
XLogP5.92
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 176628767) is N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(Nc3cccc(Cl)c3F)ncc(N)c2c1NC(=O)c1csc2cncnc12.
What is the InChIKey of N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is ROUMGTZEAQJFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6OS/c1-11-5-6-12-18(15(26)7-28-22(12)30-16-4-2-3-14(24)19(16)25)20(11)31-23(32)13-9-33-17-8-27-10-29-21(13)17/h2-10H,26H2,1H3,(H,28,30)(H,31,32).
What are the key properties of N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 478.94 g/mol, XLogP of 5.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 176628767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).