6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one

C24H27ClN8OS — CID 46843695

IUPAC6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one
SMILESCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5c(n4)N(C)C(=O)CS5)n3)cc2)CC1
InChIInChI=1S/C24H27ClN8OS/c1-3-32-10-12-33(13-11-32)17-6-4-16(5-7-17)27-24-26-14-18(25)22(30-24)28-20-9-8-19-23(29-20)31(2)21(34)15-35-19/h4-9,14H,3,10-13,15H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyFBFJOZIMOYNORZ-UHFFFAOYSA-N
MW511.06 g/mol
LogP4.22
Rot. Bonds6

About 6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one

6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 46843695) has the molecular formula C24H27ClN8OS and a molecular weight of 511.06 g/mol. Its IUPAC name is 6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one
PubChem CID46843695
Molecular FormulaC24H27ClN8OS
Molecular Weight511.06 g/mol
Exact Mass510.17
IUPAC Name6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one
SMILESCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5c(n4)N(C)C(=O)CS5)n3)cc2)CC1
InChIInChI=1S/C24H27ClN8OS/c1-3-32-10-12-33(13-11-32)17-6-4-16(5-7-17)27-24-26-14-18(25)22(30-24)28-20-9-8-19-23(29-20)31(2)21(34)15-35-19/h4-9,14H,3,10-13,15H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyFBFJOZIMOYNORZ-UHFFFAOYSA-N
XLogP4.22
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.06
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
CID 142729505
5-chloro-2-N-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 131729555
5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
CID 67046913
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 142899054
4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91036521
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
4-ethyl-6-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylidene-1,4-benzoxazin-3-one
CID 89048546
4-(4-ethylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 112888331
2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one
CID 155313075
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
5-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 162732602

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of 6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one (CID 46843695) is 6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for 6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for 6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one is CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5c(n4)N(C)C(=O)CS5)n3)cc2)CC1.
What is the InChIKey of 6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is FBFJOZIMOYNORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8OS/c1-3-32-10-12-33(13-11-32)17-6-4-16(5-7-17)27-24-26-14-18(25)22(30-24)28-20-9-8-19-23(29-20)31(2)21(34)15-35-19/h4-9,14H,3,10-13,15H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one?
6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 511.06 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 46843695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).