N-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide

C26H26N8O3 — CID 122186154

IUPACN-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C(C)=O)CC3)n2)c1
InChIInChI=1S/C26H26N8O3/c1-3-24(36)27-18-7-6-8-19(15-18)37-26-29-22(28-25-20-9-4-5-10-21(20)31-32-25)16-23(30-26)34-13-11-33(12-14-34)17(2)35/h3-10,15-16H,1,11-14H2,2H3,(H,27,36)(H2,28,29,30,31,32)
InChIKeyUGPMQXFFYNSPKA-UHFFFAOYSA-N
MW498.55 g/mol
LogP3.68
Rot. Bonds7

About N-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide

N-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide (PubChem CID 122186154) has the molecular formula C26H26N8O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide
PubChem CID122186154
Molecular FormulaC26H26N8O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC NameN-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C(C)=O)CC3)n2)c1
InChIInChI=1S/C26H26N8O3/c1-3-24(36)27-18-7-6-8-19(15-18)37-26-29-22(28-25-20-9-4-5-10-21(20)31-32-25)16-23(30-26)34-13-11-33(12-14-34)17(2)35/h3-10,15-16H,1,11-14H2,2H3,(H,27,36)(H2,28,29,30,31,32)
InChIKeyUGPMQXFFYNSPKA-UHFFFAOYSA-N
XLogP3.68
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide (CID 122186154) is N-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C(C)=O)CC3)n2)c1.
What is the InChIKey of N-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide?
The InChIKey is UGPMQXFFYNSPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3/c1-3-24(36)27-18-7-6-8-19(15-18)37-26-29-22(28-25-20-9-4-5-10-21(20)31-32-25)16-23(30-26)34-13-11-33(12-14-34)17(2)35/h3-10,15-16H,1,11-14H2,2H3,(H,27,36)(H2,28,29,30,31,32).
What are the key properties of N-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide?
N-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide has a molecular weight of 498.55 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-acetylpiperazin-1-yl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 122186154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).