N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide

C21H18N6O — CID 117086853

IUPACN-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ccnc(Nc3nccc4ccccc34)n2)cc1
InChIInChI=1S/C21H18N6O/c1-14(28)24-16-6-8-17(9-7-16)25-19-11-13-23-21(26-19)27-20-18-5-3-2-4-15(18)10-12-22-20/h2-13H,1H3,(H,24,28)(H2,22,23,25,26,27)
InChIKeyNPQKLNXDKHTHMF-UHFFFAOYSA-N
MW370.42 g/mol
LogP4.47
Rot. Bonds5

About N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 117086853) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID117086853
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC NameN-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ccnc(Nc3nccc4ccccc34)n2)cc1
InChIInChI=1S/C21H18N6O/c1-14(28)24-16-6-8-17(9-7-16)25-19-11-13-23-21(26-19)27-20-18-5-3-2-4-15(18)10-12-22-20/h2-13H,1H3,(H,24,28)(H2,22,23,25,26,27)
InChIKeyNPQKLNXDKHTHMF-UHFFFAOYSA-N
XLogP4.47
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905696
N-[4-[[2-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 117094486
N-[4-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905840
N-[4-[[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 117086885
N-[4-[[4-(3,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905832
N-[4-[[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905487
N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112903681
4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine
CID 117091823
N-[4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112883612
N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112887854
N-(4-methylphenyl)isoquinolin-1-amine
CID 3248179
N-[4-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893768

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide (CID 117086853) is N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ccnc(Nc3nccc4ccccc34)n2)cc1.
What is the InChIKey of N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is NPQKLNXDKHTHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-14(28)24-16-6-8-17(9-7-16)25-19-11-13-23-21(26-19)27-20-18-5-3-2-4-15(18)10-12-22-20/h2-13H,1H3,(H,24,28)(H2,22,23,25,26,27).
What are the key properties of N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 370.42 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117086853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).