4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

C23H25FN6O3 — CID 163291232

IUPAC4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3CO)n1)CN(C)CC2
InChIInChI=1S/C23H25FN6O3/c1-30-7-6-13-9-19(33-2)18(8-15(13)11-30)27-23-26-10-16(21(25)32)22(29-23)28-20-14(12-31)4-3-5-17(20)24/h3-5,8-10,31H,6-7,11-12H2,1-2H3,(H2,25,32)(H2,26,27,28,29)
InChIKeyMTHVZJPLOFYJNG-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.69
Rot. Bonds7

About 4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291232) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID163291232
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3CO)n1)CN(C)CC2
InChIInChI=1S/C23H25FN6O3/c1-30-7-6-13-9-19(33-2)18(8-15(13)11-30)27-23-26-10-16(21(25)32)22(29-23)28-20-14(12-31)4-3-5-17(20)24/h3-5,8-10,31H,6-7,11-12H2,1-2H3,(H2,25,32)(H2,26,27,28,29)
InChIKeyMTHVZJPLOFYJNG-UHFFFAOYSA-N
XLogP2.69
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 163291232) is 4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3CO)n1)CN(C)CC2.
What is the InChIKey of 4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is MTHVZJPLOFYJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-30-7-6-13-9-19(33-2)18(8-15(13)11-30)27-23-26-10-16(21(25)32)22(29-23)28-20-14(12-31)4-3-5-17(20)24/h3-5,8-10,31H,6-7,11-12H2,1-2H3,(H2,25,32)(H2,26,27,28,29).
What are the key properties of 4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).