N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine

C24H25N7O2S — CID 69443111

IUPACN-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(Nc2ncc(C=Cc3cccc4[nH]ncc34)cn2)cc1)N1CCCNCC1
InChIInChI=1S/C24H25N7O2S/c32-34(33,31-13-2-11-25-12-14-31)21-9-7-20(8-10-21)29-24-26-15-18(16-27-24)5-6-19-3-1-4-23-22(19)17-28-30-23/h1,3-10,15-17,25H,2,11-14H2,(H,28,30)(H,26,27,29)
InChIKeyMTVLPNWWDXRDDA-UHFFFAOYSA-N
MW475.58 g/mol
LogP3.25
Rot. Bonds6

About N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine

N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine (PubChem CID 69443111) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine
PubChem CID69443111
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC NameN-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(Nc2ncc(C=Cc3cccc4[nH]ncc34)cn2)cc1)N1CCCNCC1
InChIInChI=1S/C24H25N7O2S/c32-34(33,31-13-2-11-25-12-14-31)21-9-7-20(8-10-21)29-24-26-15-18(16-27-24)5-6-19-3-1-4-23-22(19)17-28-30-23/h1,3-10,15-17,25H,2,11-14H2,(H,28,30)(H,26,27,29)
InChIKeyMTVLPNWWDXRDDA-UHFFFAOYSA-N
XLogP3.25
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 69445618
4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
CID 16662444
3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
CID 69443908
5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine
CID 89362252
5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 16662525
5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 89353362
5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 173497923
N-(1H-indazol-4-yl)piperazine-1-sulfonamide
CID 61254561
2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
CID 69446680
2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol
CID 69443023
3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
CID 58901657
3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol
CID 69441636

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine?
The IUPAC name of N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine (CID 69443111) is N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine?
The canonical SMILES for N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine is O=S(=O)(c1ccc(Nc2ncc(C=Cc3cccc4[nH]ncc34)cn2)cc1)N1CCCNCC1.
What is the InChIKey of N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine?
The InChIKey is MTVLPNWWDXRDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c32-34(33,31-13-2-11-25-12-14-31)21-9-7-20(8-10-21)29-24-26-15-18(16-27-24)5-6-19-3-1-4-23-22(19)17-28-30-23/h1,3-10,15-17,25H,2,11-14H2,(H,28,30)(H,26,27,29).
What are the key properties of N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine?
N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine has a molecular weight of 475.58 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine is sourced from PubChem (CID 69443111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).