N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide

C25H28N8O2 — CID 122186151

IUPACN-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide
SMILESCCC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C25H28N8O2/c1-3-23(34)26-17-7-6-8-18(15-17)35-25-28-21(16-22(29-25)33-13-11-32(2)12-14-33)27-24-19-9-4-5-10-20(19)30-31-24/h4-10,15-16H,3,11-14H2,1-2H3,(H,26,34)(H2,27,28,29,30,31)
InChIKeyKCNQTQGWGMNITR-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.99
Rot. Bonds7

About N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide

N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide (PubChem CID 122186151) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide.

Molecular Properties

Compound NameN-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide
PubChem CID122186151
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC NameN-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide
SMILESCCC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C25H28N8O2/c1-3-23(34)26-17-7-6-8-18(15-17)35-25-28-21(16-22(29-25)33-13-11-32(2)12-14-33)27-24-19-9-4-5-10-20(19)30-31-24/h4-10,15-16H,3,11-14H2,1-2H3,(H,26,34)(H2,27,28,29,30,31)
InChIKeyKCNQTQGWGMNITR-UHFFFAOYSA-N
XLogP3.99
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide?
The IUPAC name of N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide (CID 122186151) is N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide.
What is the SMILES notation for N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide?
The canonical SMILES for N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide is CCC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1.
What is the InChIKey of N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide?
The InChIKey is KCNQTQGWGMNITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-3-23(34)26-17-7-6-8-18(15-17)35-25-28-21(16-22(29-25)33-13-11-32(2)12-14-33)27-24-19-9-4-5-10-20(19)30-31-24/h4-10,15-16H,3,11-14H2,1-2H3,(H,26,34)(H2,27,28,29,30,31).
What are the key properties of N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide?
N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide has a molecular weight of 472.55 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]propanamide is sourced from PubChem (CID 122186151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).